TY  - JOUR
AU  - Choi, Jong-Ha
AU  - Niketić, Svetozar R.
AU  - Đorđević, Ivana
AU  - Clegg, William
AU  - Harrington, Ross W.
PY  - 2012
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/961
AB  - The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) , beta =101.201(9)A degrees and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)A degrees, respectively. The crystal structure is stabilized by N-Ha  LT -O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)
VL  - 18
IS  - 5
SP  - 2135
EP  - 2146
DO  - 10.1007/s00894-011-1185-2
ER  - 

@article{
author = "Choi, Jong-Ha and Niketić, Svetozar R. and Đorđević, Ivana and Clegg, William and Harrington, Ross W.",
year = "2012",
abstract = "The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) , beta =101.201(9)A degrees and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)A degrees, respectively. The crystal structure is stabilized by N-Ha  LT -O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)",
volume = "18",
number = "5",
pages = "2135-2146",
doi = "10.1007/s00894-011-1185-2"
}

Choi, J., Niketić, S. R., Đorđević, I., Clegg, W.,& Harrington, R. W.. (2012). Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III). in Journal of Molecular Modeling
Springer, New York., 18(5), 2135-2146.
https://doi.org/10.1007/s00894-011-1185-2

Choi J, Niketić SR, Đorđević I, Clegg W, Harrington RW. Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III). in Journal of Molecular Modeling. 2012;18(5):2135-2146.
doi:10.1007/s00894-011-1185-2 .

Choi, Jong-Ha, Niketić, Svetozar R., Đorđević, Ivana, Clegg, William, Harrington, Ross W., "Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)" in Journal of Molecular Modeling, 18, no. 5 (2012):2135-2146,
https://doi.org/10.1007/s00894-011-1185-2 . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2010
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2628
AB  - Density functional theory (DFT) in conjunction with the intrinsic distortion path (IDP) is employed to
study the Jahn–Teller (JT) effect in all four diastereoisomers of tris(ethylenediamine)copper(II)
[Cu(en)3]2+ and tris(ethyleneglycol)copper(II) [Cu(eg)3]2+ complexes. As a consequence of the JT effect all the isomers tetragonally elongate to the C2 configurations. Although there are energy differences between the isomers of [Cu(en)3]2+ almost equal JT parameters suggest that chelate ring conformation does not have affect on the JT distortion. In a case of [Cu(eg)3]2+ JT effect causes additional hydrogen bond formation and these two effects define the overall geometry of isomers.
PB  - Elsevier
T2  - Journal of Molecular Structure: THEOCHEM
T1  - DFT study of the Jahn–Teller effect in Cu(II) chelate complexes
VL  - 954
IS  - 1-3
SP  - 80
EP  - 85
DO  - 10.1016/j.theochem.2010.03.031
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Zlatar, Matija and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2010",
abstract = "Density functional theory (DFT) in conjunction with the intrinsic distortion path (IDP) is employed to
study the Jahn–Teller (JT) effect in all four diastereoisomers of tris(ethylenediamine)copper(II)
[Cu(en)3]2+ and tris(ethyleneglycol)copper(II) [Cu(eg)3]2+ complexes. As a consequence of the JT effect all the isomers tetragonally elongate to the C2 configurations. Although there are energy differences between the isomers of [Cu(en)3]2+ almost equal JT parameters suggest that chelate ring conformation does not have affect on the JT distortion. In a case of [Cu(eg)3]2+ JT effect causes additional hydrogen bond formation and these two effects define the overall geometry of isomers.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure: THEOCHEM",
title = "DFT study of the Jahn–Teller effect in Cu(II) chelate complexes",
volume = "954",
number = "1-3",
pages = "80-85",
doi = "10.1016/j.theochem.2010.03.031"
}

Gruden-Pavlović, M., Zlatar, M., Schläpfer, C.,& Daul, C.. (2010). DFT study of the Jahn–Teller effect in Cu(II) chelate complexes. in Journal of Molecular Structure: THEOCHEM
Elsevier., 954(1-3), 80-85.
https://doi.org/10.1016/j.theochem.2010.03.031

Gruden-Pavlović M, Zlatar M, Schläpfer C, Daul C. DFT study of the Jahn–Teller effect in Cu(II) chelate complexes. in Journal of Molecular Structure: THEOCHEM. 2010;954(1-3):80-85.
doi:10.1016/j.theochem.2010.03.031 .

Gruden-Pavlović, Maja, Zlatar, Matija, Schläpfer, Carl-Wilhelm, Daul, Claude, "DFT study of the Jahn–Teller effect in Cu(II) chelate complexes" in Journal of Molecular Structure: THEOCHEM, 954, no. 1-3 (2010):80-85,
https://doi.org/10.1016/j.theochem.2010.03.031 . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2010
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/699
AB  - The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported.
PB  - Elsevier
T2  - Journal of Molecular Structure-Theochem
T1  - Intrinsic Distortion Path in the analysis of the Jahn-Teller effect
VL  - 954
IS  - 1-3
SP  - 86
EP  - 93
DO  - 10.1016/j.theochem.2010.04.020
ER  - 

@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2010",
abstract = "The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure-Theochem",
title = "Intrinsic Distortion Path in the analysis of the Jahn-Teller effect",
volume = "954",
number = "1-3",
pages = "86-93",
doi = "10.1016/j.theochem.2010.04.020"
}

Zlatar, M., Gruden-Pavlović, M., Schläpfer, C.,& Daul, C.. (2010). Intrinsic Distortion Path in the analysis of the Jahn-Teller effect. in Journal of Molecular Structure-Theochem
Elsevier., 954(1-3), 86-93.
https://doi.org/10.1016/j.theochem.2010.04.020

Zlatar M, Gruden-Pavlović M, Schläpfer C, Daul C. Intrinsic Distortion Path in the analysis of the Jahn-Teller effect. in Journal of Molecular Structure-Theochem. 2010;954(1-3):86-93.
doi:10.1016/j.theochem.2010.04.020 .

Zlatar, Matija, Gruden-Pavlović, Maja, Schläpfer, Carl-Wilhelm, Daul, Claude, "Intrinsic Distortion Path in the analysis of the Jahn-Teller effect" in Journal of Molecular Structure-Theochem, 954, no. 1-3 (2010):86-93,
https://doi.org/10.1016/j.theochem.2010.04.020 . .

TY  - CHAP
AU  - Zlatar, Matija
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2009
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3092
AB  - A new method for the analysis of the adiabatic potential energy surfacesof Jahn–Teller (JT) active molecules is presented. It is based on the analogy betweenthe JT distortion and reaction coordinates. Within the harmonic approximation theJT distortion can be analysed as the linear combination of all totally symmetricnormal modes in the low symmetry minimum energy conformation. Contributionof the normal modes to the distortion, their energy contribution to the JT stabilisationenergy, the forces at high symmetry cusp and detailed distortion path canbe estimated quantitatively. This approach gives direct insight into the coupling ofelectronic structure and nuclear displacements. Further more, it is reviewed howmultideterminental DFT can be applied for the calculation of the JT parameters. Asexamples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.
PB  - Springer, Berlin, Heidelberg
T2  - The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics
T1  - A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory
VL  - 97
SP  - 131
EP  - 165
DO  - 10.1007/978-3-642-03432-9_6
ER  - 

@inbook{
author = "Zlatar, Matija and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2009",
abstract = "A new method for the analysis of the adiabatic potential energy surfacesof Jahn–Teller (JT) active molecules is presented. It is based on the analogy betweenthe JT distortion and reaction coordinates. Within the harmonic approximation theJT distortion can be analysed as the linear combination of all totally symmetricnormal modes in the low symmetry minimum energy conformation. Contributionof the normal modes to the distortion, their energy contribution to the JT stabilisationenergy, the forces at high symmetry cusp and detailed distortion path canbe estimated quantitatively. This approach gives direct insight into the coupling ofelectronic structure and nuclear displacements. Further more, it is reviewed howmultideterminental DFT can be applied for the calculation of the JT parameters. Asexamples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.",
publisher = "Springer, Berlin, Heidelberg",
journal = "The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics",
booktitle = "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory",
volume = "97",
pages = "131-165",
doi = "10.1007/978-3-642-03432-9_6"
}

Zlatar, M., Schläpfer, C.,& Daul, C.. (2009). A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory. in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics
Springer, Berlin, Heidelberg., 97, 131-165.
https://doi.org/10.1007/978-3-642-03432-9_6

Zlatar M, Schläpfer C, Daul C. A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory. in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics. 2009;97:131-165.
doi:10.1007/978-3-642-03432-9_6 .

Zlatar, Matija, Schläpfer, Carl-Wilhelm, Daul, Claude, "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory" in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics, 97 (2009):131-165,
https://doi.org/10.1007/978-3-642-03432-9_6 . .

TY  - CHAP
AU  - Zlatar, Matija
AU  - Schläpfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2009
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2665
AB  - A new method for the analysis of the adiabatic potential energy surfaces
of Jahn–Teller (JT) active molecules is presented. It is based on the analogy between
the JT distortion and reaction coordinates. Within the harmonic approximation the
JT distortion can be analysed as the linear combination of all totally symmetric
normal modes in the low symmetry minimum energy conformation. Contribution
of the normal modes to the distortion, their energy contribution to the JT stabilisation
energy, the forces at high symmetry cusp and detailed distortion path can
be estimated quantitatively. This approach gives direct insight into the coupling of
electronic structure and nuclear displacements. Further more, it is reviewed how
multideterminental DFT can be applied for the calculation of the JT parameters. As
examples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.
PB  - Springer, Berlin, Heidelberg
T2  - The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics
T1  - A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory
VL  - 97
SP  - 131
EP  - 165
DO  - 10.1007/978-3-642-03432-9_6
ER  - 

@inbook{
author = "Zlatar, Matija and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2009",
abstract = "A new method for the analysis of the adiabatic potential energy surfaces
of Jahn–Teller (JT) active molecules is presented. It is based on the analogy between
the JT distortion and reaction coordinates. Within the harmonic approximation the
JT distortion can be analysed as the linear combination of all totally symmetric
normal modes in the low symmetry minimum energy conformation. Contribution
of the normal modes to the distortion, their energy contribution to the JT stabilisation
energy, the forces at high symmetry cusp and detailed distortion path can
be estimated quantitatively. This approach gives direct insight into the coupling of
electronic structure and nuclear displacements. Further more, it is reviewed how
multideterminental DFT can be applied for the calculation of the JT parameters. As
examples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.",
publisher = "Springer, Berlin, Heidelberg",
journal = "The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics",
booktitle = "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory",
volume = "97",
pages = "131-165",
doi = "10.1007/978-3-642-03432-9_6"
}

Zlatar, M., Schläpfer, C.,& Daul, C.. (2009). A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory. in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics
Springer, Berlin, Heidelberg., 97, 131-165.
https://doi.org/10.1007/978-3-642-03432-9_6

Zlatar M, Schläpfer C, Daul C. A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory. in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics. 2009;97:131-165.
doi:10.1007/978-3-642-03432-9_6 .

Zlatar, Matija, Schläpfer, Carl-Wilhelm, Daul, Claude, "A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory" in The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics, 97 (2009):131-165,
https://doi.org/10.1007/978-3-642-03432-9_6 . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Radanović, Dušanka
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
PY  - 2009
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/487
AB  - The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N'-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr-2(edda)(2)(mu-pzdc)](-) system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr-2(edda)(2)(mu-pzdc)](-).
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties
VL  - 919
IS  - 1-3
SP  - 54
EP  - 58
DO  - 10.1016/j.molstruc.2008.08.010
ER  - 

@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Radanović, Dušanka and Perić, Marko and Niketić, Svetozar R.",
year = "2009",
abstract = "The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N'-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr-2(edda)(2)(mu-pzdc)](-) system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr-2(edda)(2)(mu-pzdc)](-).",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties",
volume = "919",
number = "1-3",
pages = "54-58",
doi = "10.1016/j.molstruc.2008.08.010"
}

Grubišić, S., Gruden-Pavlović, M., Radanović, D., Perić, M.,& Niketić, S. R.. (2009). Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties. in Journal of Molecular Structure
Elsevier., 919(1-3), 54-58.
https://doi.org/10.1016/j.molstruc.2008.08.010

Grubišić S, Gruden-Pavlović M, Radanović D, Perić M, Niketić SR. Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties. in Journal of Molecular Structure. 2009;919(1-3):54-58.
doi:10.1016/j.molstruc.2008.08.010 .

Grubišić, Sonja, Gruden-Pavlović, Maja, Radanović, Dušanka, Perić, Marko, Niketić, Svetozar R., "Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties" in Journal of Molecular Structure, 919, no. 1-3 (2009):54-58,
https://doi.org/10.1016/j.molstruc.2008.08.010 . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Schläpfer, Carl-Wilhelm
AU  - Fowe, Emmanuel Penka
AU  - Daul, Claude
PY  - 2009
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/510
AB  - A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation, there is no second-order Jahn-Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.
PB  - Int Union Pure Applied Chemistry, Res Triangle Pk
T2  - Pure and Applied Chemistry
T1  - Density functional theory study of the Jahn-Teller effect in cobaltocene
VL  - 81
IS  - 8
SP  - 1397
EP  - 1411
DO  - 10.1351/PAC-CON-08-06-04
ER  - 

@article{
author = "Zlatar, Matija and Schläpfer, Carl-Wilhelm and Fowe, Emmanuel Penka and Daul, Claude",
year = "2009",
abstract = "A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation, there is no second-order Jahn-Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.",
publisher = "Int Union Pure Applied Chemistry, Res Triangle Pk",
journal = "Pure and Applied Chemistry",
title = "Density functional theory study of the Jahn-Teller effect in cobaltocene",
volume = "81",
number = "8",
pages = "1397-1411",
doi = "10.1351/PAC-CON-08-06-04"
}

Zlatar, M., Schläpfer, C., Fowe, E. P.,& Daul, C.. (2009). Density functional theory study of the Jahn-Teller effect in cobaltocene. in Pure and Applied Chemistry
Int Union Pure Applied Chemistry, Res Triangle Pk., 81(8), 1397-1411.
https://doi.org/10.1351/PAC-CON-08-06-04

Zlatar M, Schläpfer C, Fowe EP, Daul C. Density functional theory study of the Jahn-Teller effect in cobaltocene. in Pure and Applied Chemistry. 2009;81(8):1397-1411.
doi:10.1351/PAC-CON-08-06-04 .

Zlatar, Matija, Schläpfer, Carl-Wilhelm, Fowe, Emmanuel Penka, Daul, Claude, "Density functional theory study of the Jahn-Teller effect in cobaltocene" in Pure and Applied Chemistry, 81, no. 8 (2009):1397-1411,
https://doi.org/10.1351/PAC-CON-08-06-04 . .

TY  - JOUR
AU  - Nikolić, Milan R.
AU  - Stanić-Vučinić, Dragana
AU  - Baričević, Ivona I.
AU  - Jones, David R.B.
AU  - Nedić, Olgica
AU  - Niketić, Vesna
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4247
AB  - Objective: The interior of red blood cells (RBCs) contains a variable amount of cholesterol and phospholipids bound to haemoglobin (Hb). This current study was devised to determine if this pool of lipids (termed Hb-Ch) was available for exchange with plasma lipoproteins. Design and methods: We studied the in vitro efflux of lipids from human RBCs into fasting plasma in men with either low (control group) or high Hb-Ch (study group). Results: When plasma was incubated with a two-fold excess of autologous RBCs the plasma cholesterol level increased due to a decrease in the level of cholesterol from the RBC membrane (in the control group) and due to a decrease in the level of cholesterol both from the RBC membrane and the Hb-Ch fraction (in the study group). The loss of Hb-Ch-derived phospholipids during lipid efflux was roughly equal to that of Hb-Ch-derived cholesterol. The loss of RBC cholesterol into plasma high-density lipoproteins (HDL) was more pronounced in our study group and correlated with the loss of cholesterol from Hb-Ch. Conclusion: The Hb-Ch adduct significantly contributes to the lipid efflux from RBCs into plasma. The majority of cholesterol released from Hb-Ch appears in the plasma HDL fraction suggesting that Hb-Ch may play a role in reverse cholesterol transport in vivo.
PB  - Elsevier
T2  - Clinical Biochemistry
T1  - Efflux of cholesterol and phospholipids derived from the haemoglobin-lipid adduct in human red blood cells into plasma
VL  - 40
IS  - 5-6
SP  - 305
EP  - 309
DO  - 10.1016/j.clinbiochem.2006.11.005
ER  - 

@article{
author = "Nikolić, Milan R. and Stanić-Vučinić, Dragana and Baričević, Ivona I. and Jones, David R.B. and Nedić, Olgica and Niketić, Vesna",
year = "2007",
abstract = "Objective: The interior of red blood cells (RBCs) contains a variable amount of cholesterol and phospholipids bound to haemoglobin (Hb). This current study was devised to determine if this pool of lipids (termed Hb-Ch) was available for exchange with plasma lipoproteins. Design and methods: We studied the in vitro efflux of lipids from human RBCs into fasting plasma in men with either low (control group) or high Hb-Ch (study group). Results: When plasma was incubated with a two-fold excess of autologous RBCs the plasma cholesterol level increased due to a decrease in the level of cholesterol from the RBC membrane (in the control group) and due to a decrease in the level of cholesterol both from the RBC membrane and the Hb-Ch fraction (in the study group). The loss of Hb-Ch-derived phospholipids during lipid efflux was roughly equal to that of Hb-Ch-derived cholesterol. The loss of RBC cholesterol into plasma high-density lipoproteins (HDL) was more pronounced in our study group and correlated with the loss of cholesterol from Hb-Ch. Conclusion: The Hb-Ch adduct significantly contributes to the lipid efflux from RBCs into plasma. The majority of cholesterol released from Hb-Ch appears in the plasma HDL fraction suggesting that Hb-Ch may play a role in reverse cholesterol transport in vivo.",
publisher = "Elsevier",
journal = "Clinical Biochemistry",
title = "Efflux of cholesterol and phospholipids derived from the haemoglobin-lipid adduct in human red blood cells into plasma",
volume = "40",
number = "5-6",
pages = "305-309",
doi = "10.1016/j.clinbiochem.2006.11.005"
}

Nikolić, M. R., Stanić-Vučinić, D., Baričević, I. I., Jones, D. R.B., Nedić, O.,& Niketić, V.. (2007). Efflux of cholesterol and phospholipids derived from the haemoglobin-lipid adduct in human red blood cells into plasma. in Clinical Biochemistry
Elsevier., 40(5-6), 305-309.
https://doi.org/10.1016/j.clinbiochem.2006.11.005

Nikolić MR, Stanić-Vučinić D, Baričević II, Jones DR, Nedić O, Niketić V. Efflux of cholesterol and phospholipids derived from the haemoglobin-lipid adduct in human red blood cells into plasma. in Clinical Biochemistry. 2007;40(5-6):305-309.
doi:10.1016/j.clinbiochem.2006.11.005 .

Nikolić, Milan R., Stanić-Vučinić, Dragana, Baričević, Ivona I., Jones, David R.B., Nedić, Olgica, Niketić, Vesna, "Efflux of cholesterol and phospholipids derived from the haemoglobin-lipid adduct in human red blood cells into plasma" in Clinical Biochemistry, 40, no. 5-6 (2007):305-309,
https://doi.org/10.1016/j.clinbiochem.2006.11.005 . .

TY  - JOUR
AU  - Filipović, Miloš R.
AU  - Stanić-Vučinić, Dragana
AU  - Raičević, Smiljana
AU  - Spasić, Mihajlo B.
AU  - Niketić, Vesna
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4335
AB  - The present study demonstrates that manganese superoxide dismutase (MnSOD) Escherichia coli, binds nitric oxide (NO) and stimulates its decay under both anaerobic and aerobic conditions. The results indicate that previously observed MnSOD-catalyzed NO disproportionation (dismutation) into nitrosonium (NO + ) and nitroxyl (NO - ) species under anaerobic conditions is also operative in the presence of molecular oxygen. Upon sustained aerobic exposure to NO, MnSOD-derived NO - species initiate the formation of peroxynitrite (ONOO - ) leading to enzyme tyrosine nitration, oxidation and (partial) inactivation. The results suggest that both ONOO - decomposition and ONOO - -dependent tyrosine residue nitration and oxidation are enhanced by metal centre-mediated catalysis. We show that the generation of ONOO - is accompanied by the formation of substantial amounts of H 2 O 2 . MnSOD is a critical mitochondrial antioxidant enzyme, which has been found to undergo tyrosine nitration and inactivation in various pathologies associated with the overproduction of NO. The results of the present study can account for the molecular specificity of MnSOD nitration in vivo. The interaction of NO with MnSOD may represent a novel mechanism by which MnSOD protects the cell from deleterious effects associated with overproduction of NO.
PB  - USA :Taylor & Francis INC
T2  - Free Radical Research
T1  - Consequences of MnSOD interactions with nitric oxide: Nitric oxide dismutation and the generation of peroxynitrite and hydrogen peroxide
VL  - 41
IS  - 1
SP  - 62
EP  - 72
DO  - 10.1080/10715760600944296
ER  - 

@article{
author = "Filipović, Miloš R. and Stanić-Vučinić, Dragana and Raičević, Smiljana and Spasić, Mihajlo B. and Niketić, Vesna",
year = "2007",
abstract = "The present study demonstrates that manganese superoxide dismutase (MnSOD) Escherichia coli, binds nitric oxide (NO) and stimulates its decay under both anaerobic and aerobic conditions. The results indicate that previously observed MnSOD-catalyzed NO disproportionation (dismutation) into nitrosonium (NO + ) and nitroxyl (NO - ) species under anaerobic conditions is also operative in the presence of molecular oxygen. Upon sustained aerobic exposure to NO, MnSOD-derived NO - species initiate the formation of peroxynitrite (ONOO - ) leading to enzyme tyrosine nitration, oxidation and (partial) inactivation. The results suggest that both ONOO - decomposition and ONOO - -dependent tyrosine residue nitration and oxidation are enhanced by metal centre-mediated catalysis. We show that the generation of ONOO - is accompanied by the formation of substantial amounts of H 2 O 2 . MnSOD is a critical mitochondrial antioxidant enzyme, which has been found to undergo tyrosine nitration and inactivation in various pathologies associated with the overproduction of NO. The results of the present study can account for the molecular specificity of MnSOD nitration in vivo. The interaction of NO with MnSOD may represent a novel mechanism by which MnSOD protects the cell from deleterious effects associated with overproduction of NO.",
publisher = "USA :Taylor & Francis INC",
journal = "Free Radical Research",
title = "Consequences of MnSOD interactions with nitric oxide: Nitric oxide dismutation and the generation of peroxynitrite and hydrogen peroxide",
volume = "41",
number = "1",
pages = "62-72",
doi = "10.1080/10715760600944296"
}

Filipović, M. R., Stanić-Vučinić, D., Raičević, S., Spasić, M. B.,& Niketić, V.. (2007). Consequences of MnSOD interactions with nitric oxide: Nitric oxide dismutation and the generation of peroxynitrite and hydrogen peroxide. in Free Radical Research
USA :Taylor & Francis INC., 41(1), 62-72.
https://doi.org/10.1080/10715760600944296

Filipović MR, Stanić-Vučinić D, Raičević S, Spasić MB, Niketić V. Consequences of MnSOD interactions with nitric oxide: Nitric oxide dismutation and the generation of peroxynitrite and hydrogen peroxide. in Free Radical Research. 2007;41(1):62-72.
doi:10.1080/10715760600944296 .

Filipović, Miloš R., Stanić-Vučinić, Dragana, Raičević, Smiljana, Spasić, Mihajlo B., Niketić, Vesna, "Consequences of MnSOD interactions with nitric oxide: Nitric oxide dismutation and the generation of peroxynitrite and hydrogen peroxide" in Free Radical Research, 41, no. 1 (2007):62-72,
https://doi.org/10.1080/10715760600944296 . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Niketić, Svetozar R.
AU  - Sakagami-Yoshida, Narumi
AU  - Kaizaki, Sumio
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3268
AB  - The quinquedentate complex trans(H2O,O-5)-[Cr(1,3-pddap)(H2O)].2H(2)O (where 1,3-pddap is the 1,3-propanediamine-N, N '-diacetate-N-3-propioriate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2(1), a=17.290(2), b=10.821(2), c=7.872(1) A, Z=4. The metal atom is surrounded octahedrally with two nitrogen and three oxygen donors of (1,3-pddap)(3-), forming two six-membered and two five-membered metal chelate rings, and with one water molecule occupying the trans position with respect to the oxygen of the axial glycinate ring. Conformational analysis of the five geometrical isomers of [Cr(1,3-pddap)(H2O)], performed with the Consistent Force Field (CFF) program and recently developed edta force Field, revealed that the global minimum is indeed the trans(H2O,O-5) isomer with the geometry in a very good agreement with the crystallographic structure. General patterns for the conformational preferences of edta-type complexes of trivalent first-row transition metals are exposed and discussed.
PB  - Taylor & Francis Ltd, Abingdon
T2  - Journal of Coordination Chemistry
T1  - Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O
VL  - 60
IS  - 7-9
SP  - 851
EP  - 863
DO  - 10.1080/00958970600937672
ER  - 

@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Niketić, Svetozar R. and Sakagami-Yoshida, Narumi and Kaizaki, Sumio",
year = "2007",
abstract = "The quinquedentate complex trans(H2O,O-5)-[Cr(1,3-pddap)(H2O)].2H(2)O (where 1,3-pddap is the 1,3-propanediamine-N, N '-diacetate-N-3-propioriate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2(1), a=17.290(2), b=10.821(2), c=7.872(1) A, Z=4. The metal atom is surrounded octahedrally with two nitrogen and three oxygen donors of (1,3-pddap)(3-), forming two six-membered and two five-membered metal chelate rings, and with one water molecule occupying the trans position with respect to the oxygen of the axial glycinate ring. Conformational analysis of the five geometrical isomers of [Cr(1,3-pddap)(H2O)], performed with the Consistent Force Field (CFF) program and recently developed edta force Field, revealed that the global minimum is indeed the trans(H2O,O-5) isomer with the geometry in a very good agreement with the crystallographic structure. General patterns for the conformational preferences of edta-type complexes of trivalent first-row transition metals are exposed and discussed.",
publisher = "Taylor & Francis Ltd, Abingdon",
journal = "Journal of Coordination Chemistry",
title = "Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O",
volume = "60",
number = "7-9",
pages = "851-863",
doi = "10.1080/00958970600937672"
}

Grubišić, S., Gruden-Pavlović, M., Niketić, S. R., Sakagami-Yoshida, N.,& Kaizaki, S.. (2007). Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O. in Journal of Coordination Chemistry
Taylor & Francis Ltd, Abingdon., 60(7-9), 851-863.
https://doi.org/10.1080/00958970600937672

Grubišić S, Gruden-Pavlović M, Niketić SR, Sakagami-Yoshida N, Kaizaki S. Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O. in Journal of Coordination Chemistry. 2007;60(7-9):851-863.
doi:10.1080/00958970600937672 .

Grubišić, Sonja, Gruden-Pavlović, Maja, Niketić, Svetozar R., Sakagami-Yoshida, Narumi, Kaizaki, Sumio, "Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O" in Journal of Coordination Chemistry, 60, no. 7-9 (2007):851-863,
https://doi.org/10.1080/00958970600937672 . .

TY  - JOUR
AU  - Nikolić, Milan
AU  - Nikolić -Kokić, Aleksandra
AU  - Stanić, Dragana
AU  - Blagojević, Duško
AU  - Vranić, Danijela
AU  - Jones, David R.
AU  - Niketić, Vesna
AU  - Spasić, Mihajlo B.
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4219
AB  - U prethodnom radu pokazano je da lipidna frakcija koja se javlja u hemolizatu
zdravih ljudi predstavlja holesterol (asosovan sa fosfolipidima) čvrsto vezan za hemoglobin
(Hb-Ch). U ovom radu ispitivan je uticaj Hb-Ch na anti-oksidativni enzimski
sistem u humanim eritrocitima. Određena je aktivnost superoksid-dizmutaze, katalaze,
glutation-peroksidaze i glutation-reduktaze, kao i sadržaj met-hemoglobina (metHb)
u eritrocitima 60 qudi, podeqenih u dve grupe na osnovu količine Hb-Ch. Rezultati
pokazuju da količina prisutnog Hb-Ch ne menja aktivnost merenih enzima, niti nivo
metHb.Međutim, u grupi ispitanika sa povećanim sadržajem Hb-Ch zapažene su korelativne
promene u delu anti-oksidativnog enzimskog sistema povezanog sa glutationom.
U istoj grupi detektovane su i veće koncentracije ukupnog holesterola i triglicerida
u plazmi, što zajedno ukazuje na povećani peroksidativni pritisak iz plazme. Ovi
rezultati ukazuju da odbrambeni anti-oksidativni enzimski sistem u humanim eritrocitima
prilagođava svoju organizaciju prema zahtevima iz svog okruženja.
AB  - In a previous study, it was shown that the lipid fraction, which is occasionally observed in red blood cell hemolysates, represents cholesterol (Ch) associated with phospholipid firmly bound to haemoglobin (termed Hb-Ch). The current study was conducted to investigate whether Hb-Ch could affect the primary anti-oxidant enzyme defence system in human erythrocytes. Sixty healthy volunteers were used for the current study. Group 1 consisted of 28 subjects without or with a low level of Hb-Ch. Group 2 comprised 32 subjects with a considerably higher level of Hb-Ch. The activities of erythrocyte superoxide dismutase, catalase, glutathione peroxidase and glutathione reductase, as well as the content of methaemoglobin (metHb) were measured in both groups. The results indicated that the amount of Hb-Ch neither influenced the activities of the erythrocyte anti-oxidant enzymes nor altered the level of metHb. However, a higher amount of Hb-Ch changed the correlations in the part of the anti-oxidant defence system relating to glutathione, suggesting increased peroxidative pressure from plasma lipids. Group 2 also had significantly increased concentrations of total plasma Ch and triglycerides. Together, these facts are strong indications that the anti-oxidant defence system in human erythrocytes finely retunes its composition according to plasma oxidative demands.
PB  - Belgrade : Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Does cholesterol bound to haemoglobin affect the anti-oxidant enzyme defence system in human erythrocytes?
T1  - Da li holesterol vezan za hemoglobin utiče na anti-oksidativni enzimski sistem u humanim eritrocitima
VL  - 72
IS  - 4
SP  - 339
EP  - 345
DO  - 10.2298/JSC0704339N
ER  - 

@article{
author = "Nikolić, Milan and Nikolić -Kokić, Aleksandra and Stanić, Dragana and Blagojević, Duško and Vranić, Danijela and Jones, David R. and Niketić, Vesna and Spasić, Mihajlo B.",
year = "2007",
abstract = "U prethodnom radu pokazano je da lipidna frakcija koja se javlja u hemolizatu
zdravih ljudi predstavlja holesterol (asosovan sa fosfolipidima) čvrsto vezan za hemoglobin
(Hb-Ch). U ovom radu ispitivan je uticaj Hb-Ch na anti-oksidativni enzimski
sistem u humanim eritrocitima. Određena je aktivnost superoksid-dizmutaze, katalaze,
glutation-peroksidaze i glutation-reduktaze, kao i sadržaj met-hemoglobina (metHb)
u eritrocitima 60 qudi, podeqenih u dve grupe na osnovu količine Hb-Ch. Rezultati
pokazuju da količina prisutnog Hb-Ch ne menja aktivnost merenih enzima, niti nivo
metHb.Međutim, u grupi ispitanika sa povećanim sadržajem Hb-Ch zapažene su korelativne
promene u delu anti-oksidativnog enzimskog sistema povezanog sa glutationom.
U istoj grupi detektovane su i veće koncentracije ukupnog holesterola i triglicerida
u plazmi, što zajedno ukazuje na povećani peroksidativni pritisak iz plazme. Ovi
rezultati ukazuju da odbrambeni anti-oksidativni enzimski sistem u humanim eritrocitima
prilagođava svoju organizaciju prema zahtevima iz svog okruženja., In a previous study, it was shown that the lipid fraction, which is occasionally observed in red blood cell hemolysates, represents cholesterol (Ch) associated with phospholipid firmly bound to haemoglobin (termed Hb-Ch). The current study was conducted to investigate whether Hb-Ch could affect the primary anti-oxidant enzyme defence system in human erythrocytes. Sixty healthy volunteers were used for the current study. Group 1 consisted of 28 subjects without or with a low level of Hb-Ch. Group 2 comprised 32 subjects with a considerably higher level of Hb-Ch. The activities of erythrocyte superoxide dismutase, catalase, glutathione peroxidase and glutathione reductase, as well as the content of methaemoglobin (metHb) were measured in both groups. The results indicated that the amount of Hb-Ch neither influenced the activities of the erythrocyte anti-oxidant enzymes nor altered the level of metHb. However, a higher amount of Hb-Ch changed the correlations in the part of the anti-oxidant defence system relating to glutathione, suggesting increased peroxidative pressure from plasma lipids. Group 2 also had significantly increased concentrations of total plasma Ch and triglycerides. Together, these facts are strong indications that the anti-oxidant defence system in human erythrocytes finely retunes its composition according to plasma oxidative demands.",
publisher = "Belgrade : Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Does cholesterol bound to haemoglobin affect the anti-oxidant enzyme defence system in human erythrocytes?, Da li holesterol vezan za hemoglobin utiče na anti-oksidativni enzimski sistem u humanim eritrocitima",
volume = "72",
number = "4",
pages = "339-345",
doi = "10.2298/JSC0704339N"
}

Nikolić, M., Nikolić -Kokić, A., Stanić, D., Blagojević, D., Vranić, D., Jones, D. R., Niketić, V.,& Spasić, M. B.. (2007). Does cholesterol bound to haemoglobin affect the anti-oxidant enzyme defence system in human erythrocytes?. in Journal of the Serbian Chemical Society
Belgrade : Serbian Chemical Society., 72(4), 339-345.
https://doi.org/10.2298/JSC0704339N

Nikolić M, Nikolić -Kokić A, Stanić D, Blagojević D, Vranić D, Jones DR, Niketić V, Spasić MB. Does cholesterol bound to haemoglobin affect the anti-oxidant enzyme defence system in human erythrocytes?. in Journal of the Serbian Chemical Society. 2007;72(4):339-345.
doi:10.2298/JSC0704339N .

Nikolić, Milan, Nikolić -Kokić, Aleksandra, Stanić, Dragana, Blagojević, Duško, Vranić, Danijela, Jones, David R., Niketić, Vesna, Spasić, Mihajlo B., "Does cholesterol bound to haemoglobin affect the anti-oxidant enzyme defence system in human erythrocytes?" in Journal of the Serbian Chemical Society, 72, no. 4 (2007):339-345,
https://doi.org/10.2298/JSC0704339N . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Radanović, Dušanka
AU  - Rychlewska, Urszula
AU  - Warzajtis, Beata
AU  - Drašković, Nenad S.
AU  - Đuran, Miloš
AU  - Niketić, Svetozar R.
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4257
AB  - The trans(O6) isomer of the Ba[Co(1,3-pddadp)] • 8H2O complex (where 1,3-pddadp represents hexadentate 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ion) has been prepared and characterized by X-ray crystallography. In the crystal structure the complex cations and anions are bridged by carboxylate oxygen atoms from the in-plane coordinated glycinate rings (G-rings) of [Co(1,3-pddadp)]2- and by the barium-coordinated water molecules, thus forming 1D polymeric chains, separated by infinite water tapes hydrogen bonded to the [Co(1,3-pddadp)]2- carboxylate oxygens from the out-of-plane β-alaninate rings (R-rings). Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6), and trans(O6) of the [Co(1,3-pddadp)]2- complex, with ligand acting as hexadentate, as well as of the corresponding complexes of Ni(II) and Cr(III) has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for cobalt(II) and nickel(II). The energy-minimized structure of the trans(O5O6) isomer represents the global minimum for the [M(1,3-pddadp)]n- (M = Co(II), Ni(II), and Cr(III)) species. The occurrence of the least energetically favored trans(O6) isomer in a crystal and the exceptional conformation of the axially oriented β-alaninate rings can be accounted for by the stabilizing role of the infinite tapes of planar cyclic water pentamers and hexamers which act as a "glue" to reinforce the coordination polymeric chains.
PB  - Elsevier
T2  - Polyhedron
T1  - Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes
VL  - 26
IS  - 13
SP  - 3437
EP  - 3447
DO  - 10.1016/j.poly.2007.03.029
ER  - 

@article{
author = "Grubišić, Sonja and Radanović, Dušanka and Rychlewska, Urszula and Warzajtis, Beata and Drašković, Nenad S. and Đuran, Miloš and Niketić, Svetozar R.",
year = "2007",
abstract = "The trans(O6) isomer of the Ba[Co(1,3-pddadp)] • 8H2O complex (where 1,3-pddadp represents hexadentate 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ion) has been prepared and characterized by X-ray crystallography. In the crystal structure the complex cations and anions are bridged by carboxylate oxygen atoms from the in-plane coordinated glycinate rings (G-rings) of [Co(1,3-pddadp)]2- and by the barium-coordinated water molecules, thus forming 1D polymeric chains, separated by infinite water tapes hydrogen bonded to the [Co(1,3-pddadp)]2- carboxylate oxygens from the out-of-plane β-alaninate rings (R-rings). Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6), and trans(O6) of the [Co(1,3-pddadp)]2- complex, with ligand acting as hexadentate, as well as of the corresponding complexes of Ni(II) and Cr(III) has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for cobalt(II) and nickel(II). The energy-minimized structure of the trans(O5O6) isomer represents the global minimum for the [M(1,3-pddadp)]n- (M = Co(II), Ni(II), and Cr(III)) species. The occurrence of the least energetically favored trans(O6) isomer in a crystal and the exceptional conformation of the axially oriented β-alaninate rings can be accounted for by the stabilizing role of the infinite tapes of planar cyclic water pentamers and hexamers which act as a "glue" to reinforce the coordination polymeric chains.",
publisher = "Elsevier",
journal = "Polyhedron",
title = "Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes",
volume = "26",
number = "13",
pages = "3437-3447",
doi = "10.1016/j.poly.2007.03.029"
}

Grubišić, S., Radanović, D., Rychlewska, U., Warzajtis, B., Drašković, N. S., Đuran, M.,& Niketić, S. R.. (2007). Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes. in Polyhedron
Elsevier., 26(13), 3437-3447.
https://doi.org/10.1016/j.poly.2007.03.029

Grubišić S, Radanović D, Rychlewska U, Warzajtis B, Drašković NS, Đuran M, Niketić SR. Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes. in Polyhedron. 2007;26(13):3437-3447.
doi:10.1016/j.poly.2007.03.029 .

Grubišić, Sonja, Radanović, Dušanka, Rychlewska, Urszula, Warzajtis, Beata, Drašković, Nenad S., Đuran, Miloš, Niketić, Svetozar R., "Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes" in Polyhedron, 26, no. 13 (2007):3437-3447,
https://doi.org/10.1016/j.poly.2007.03.029 . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
AU  - Zlatar, Matija
AU  - Niketić, Svetozar R.
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/293
AB  - The effects of adsorption on the graphite(0001) surface on the nonplanar distortions of nickel(II) octaethylporphyrin were studied by molecular mechanics (MM) approach. Using the Consistent Force Field (CFF) program with previously developed parameters for metalloporphyrins and supplemented to treat intermolecular interactions geometry optimizations were carried out for 43 conformations of 28 distinct conformers of nickel(II) octaethylporphyrin. The stable energy-minimized conformers were stereochemically characterized, analyzed by the Normal-coordinate Structural Decomposition (NSD) method and compared with the available theoretical and experimental data for the isolated nickel(II) octaethylporphyrin structures.
PB  - MDPI
T2  - International Journal of Molecular Sciences
T1  - Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)
VL  - 8
IS  - 8
SP  - 810
EP  - 829
DO  - 10.3390/i8080810
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Grubišić, Sonja and Zlatar, Matija and Niketić, Svetozar R.",
year = "2007",
abstract = "The effects of adsorption on the graphite(0001) surface on the nonplanar distortions of nickel(II) octaethylporphyrin were studied by molecular mechanics (MM) approach. Using the Consistent Force Field (CFF) program with previously developed parameters for metalloporphyrins and supplemented to treat intermolecular interactions geometry optimizations were carried out for 43 conformations of 28 distinct conformers of nickel(II) octaethylporphyrin. The stable energy-minimized conformers were stereochemically characterized, analyzed by the Normal-coordinate Structural Decomposition (NSD) method and compared with the available theoretical and experimental data for the isolated nickel(II) octaethylporphyrin structures.",
publisher = "MDPI",
journal = "International Journal of Molecular Sciences",
title = "Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)",
volume = "8",
number = "8",
pages = "810-829",
doi = "10.3390/i8080810"
}

Gruden-Pavlović, M., Grubišić, S., Zlatar, M.,& Niketić, S. R.. (2007). Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001). in International Journal of Molecular Sciences
MDPI., 8(8), 810-829.
https://doi.org/10.3390/i8080810

Gruden-Pavlović M, Grubišić S, Zlatar M, Niketić SR. Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001). in International Journal of Molecular Sciences. 2007;8(8):810-829.
doi:10.3390/i8080810 .

Gruden-Pavlović, Maja, Grubišić, Sonja, Zlatar, Matija, Niketić, Svetozar R., "Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)" in International Journal of Molecular Sciences, 8, no. 8 (2007):810-829,
https://doi.org/10.3390/i8080810 . .

TY  - JOUR
AU  - Vučković, Gordana
AU  - Tanasković, Slađana B.
AU  - Rychlewska, Urszula
AU  - Radanović, Dušanka
AU  - Mroziñski, Jerzy
AU  - Korabik, Maria
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4250
AB  - A novel binuclear Co(II) complex, [Co2(Cl)2tpmc](BF4)2 (tpmc = N,N′,N″,N‴-tetrakis(2-pyridylmethyl)-1,4,8,11-tetraaz acyclotetradecane), was prepared and structurally characterized by X-ray diffraction analysis at low temperature. The complex crystallizes in P21/c space group of the monoclinic crystal system, and its crystals are isomorphic with those of [Cu2(Br)2tpmc](ClO4)2 complex. In the crystal structure the complex cations [Co2(Cl)2tpmc]2+ are settled around the inversion centres. Cobalt(II) is exo coordinated with four macrocyclic N atoms, and Cl- supplements the fifth coordination site. Based on the index of trigonality, the coordination polyhedron formed around Co(II) ion is described as distorted trigonal bipyramid. Two metal centres are at a distance of 5.710 Å. This is the first Co(II) complex for which X-ray analysis confirmed a chair conformation of tpmc ligand. IR, EPR (X-band) and UV/VIS absorption and reflectance spectra, molar conductivities and magnetic measurements (SQUID) are used to study the investigated complex. A comparative structural analysis with some of the described Co(II) and Cu(II) complexes of analogous geometries and type of pendant azamacrocyclic ligands was also done.
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Preparation, characterization and X-ray analysis of [Co2(Cl)2tpmc](BF4)2. Comparative structural analysis with the complexes having analogous geometries and ligands
VL  - 827
IS  - 1-3
SP  - 80
EP  - 87
DO  - 10.1016/j.molstruc.2006.05.009
ER  - 

@article{
author = "Vučković, Gordana and Tanasković, Slađana B. and Rychlewska, Urszula and Radanović, Dušanka and Mroziñski, Jerzy and Korabik, Maria",
year = "2007",
abstract = "A novel binuclear Co(II) complex, [Co2(Cl)2tpmc](BF4)2 (tpmc = N,N′,N″,N‴-tetrakis(2-pyridylmethyl)-1,4,8,11-tetraaz acyclotetradecane), was prepared and structurally characterized by X-ray diffraction analysis at low temperature. The complex crystallizes in P21/c space group of the monoclinic crystal system, and its crystals are isomorphic with those of [Cu2(Br)2tpmc](ClO4)2 complex. In the crystal structure the complex cations [Co2(Cl)2tpmc]2+ are settled around the inversion centres. Cobalt(II) is exo coordinated with four macrocyclic N atoms, and Cl- supplements the fifth coordination site. Based on the index of trigonality, the coordination polyhedron formed around Co(II) ion is described as distorted trigonal bipyramid. Two metal centres are at a distance of 5.710 Å. This is the first Co(II) complex for which X-ray analysis confirmed a chair conformation of tpmc ligand. IR, EPR (X-band) and UV/VIS absorption and reflectance spectra, molar conductivities and magnetic measurements (SQUID) are used to study the investigated complex. A comparative structural analysis with some of the described Co(II) and Cu(II) complexes of analogous geometries and type of pendant azamacrocyclic ligands was also done.",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Preparation, characterization and X-ray analysis of [Co2(Cl)2tpmc](BF4)2. Comparative structural analysis with the complexes having analogous geometries and ligands",
volume = "827",
number = "1-3",
pages = "80-87",
doi = "10.1016/j.molstruc.2006.05.009"
}

Vučković, G., Tanasković, S. B., Rychlewska, U., Radanović, D., Mroziñski, J.,& Korabik, M.. (2007). Preparation, characterization and X-ray analysis of [Co2(Cl)2tpmc](BF4)2. Comparative structural analysis with the complexes having analogous geometries and ligands. in Journal of Molecular Structure
Elsevier., 827(1-3), 80-87.
https://doi.org/10.1016/j.molstruc.2006.05.009

Vučković G, Tanasković SB, Rychlewska U, Radanović D, Mroziñski J, Korabik M. Preparation, characterization and X-ray analysis of [Co2(Cl)2tpmc](BF4)2. Comparative structural analysis with the complexes having analogous geometries and ligands. in Journal of Molecular Structure. 2007;827(1-3):80-87.
doi:10.1016/j.molstruc.2006.05.009 .

Vučković, Gordana, Tanasković, Slađana B., Rychlewska, Urszula, Radanović, Dušanka, Mroziñski, Jerzy, Korabik, Maria, "Preparation, characterization and X-ray analysis of [Co2(Cl)2tpmc](BF4)2. Comparative structural analysis with the complexes having analogous geometries and ligands" in Journal of Molecular Structure, 827, no. 1-3 (2007):80-87,
https://doi.org/10.1016/j.molstruc.2006.05.009 . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Milčić, Miloš
AU  - Radanović, Dušanka
AU  - Niketić, Svetozar R.
PY  - 2006
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2661
AB  - Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6) and trans(O6) of the sexidentate [Rh(1,3-pddadp)]- complex, and of the 10 possible isomers: four cis-equatorial, four cis-polar and two trans-equatorial of the quinquedentate [Rh(1,3-pddadp)Cl]2- complex was performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for rhodium(III). The force field is of maximally diagonal type. The energy-minimized structure of the cis-polar,trans(Cl,O5) isomer, having the same absolute configuration at the nitrogen atoms and 5-6-6 ring system in the G plane, represents the global minimum for the quinquedentate [Rh(1,3-pddadp)Cl]2- species. In the case of sexidentate [Rh(1,3-pddadp)]- complex the lowest energy conformer corresponds to the trans(O5O6) configuration. CFF calculations reproduced very well all crystallographically characterized structures: trans(O5)-[Rh(1,3-pddadp)]-, trans(O5O6)-[Rh(1,3-pddadp)]- and cis-polar,trans(Cl,O5)-[Rh(1,3-pddadp)Cl]2-. Comparison of the present molecular mechanics results with those for the analogous complexes revealed some general patterns for the conformational preferences of edta-type complexes. © 2006 Elsevier B.V. All rights reserved.
T2  - Journal of Molecular Structure
T1  - Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand
VL  - 794
IS  - 1-3
SP  - 125
EP  - 132
DO  - 10.1016/j.molstruc.2006.01.044
ER  - 

@article{
author = "Grubišić, Sonja and Milčić, Miloš and Radanović, Dušanka and Niketić, Svetozar R.",
year = "2006",
abstract = "Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6) and trans(O6) of the sexidentate [Rh(1,3-pddadp)]- complex, and of the 10 possible isomers: four cis-equatorial, four cis-polar and two trans-equatorial of the quinquedentate [Rh(1,3-pddadp)Cl]2- complex was performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for rhodium(III). The force field is of maximally diagonal type. The energy-minimized structure of the cis-polar,trans(Cl,O5) isomer, having the same absolute configuration at the nitrogen atoms and 5-6-6 ring system in the G plane, represents the global minimum for the quinquedentate [Rh(1,3-pddadp)Cl]2- species. In the case of sexidentate [Rh(1,3-pddadp)]- complex the lowest energy conformer corresponds to the trans(O5O6) configuration. CFF calculations reproduced very well all crystallographically characterized structures: trans(O5)-[Rh(1,3-pddadp)]-, trans(O5O6)-[Rh(1,3-pddadp)]- and cis-polar,trans(Cl,O5)-[Rh(1,3-pddadp)Cl]2-. Comparison of the present molecular mechanics results with those for the analogous complexes revealed some general patterns for the conformational preferences of edta-type complexes. © 2006 Elsevier B.V. All rights reserved.",
journal = "Journal of Molecular Structure",
title = "Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand",
volume = "794",
number = "1-3",
pages = "125-132",
doi = "10.1016/j.molstruc.2006.01.044"
}

Grubišić, S., Milčić, M., Radanović, D.,& Niketić, S. R.. (2006). Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand. in Journal of Molecular Structure, 794(1-3), 125-132.
https://doi.org/10.1016/j.molstruc.2006.01.044

Grubišić S, Milčić M, Radanović D, Niketić SR. Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand. in Journal of Molecular Structure. 2006;794(1-3):125-132.
doi:10.1016/j.molstruc.2006.01.044 .

Grubišić, Sonja, Milčić, Miloš, Radanović, Dušanka, Niketić, Svetozar R., "Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand" in Journal of Molecular Structure, 794, no. 1-3 (2006):125-132,
https://doi.org/10.1016/j.molstruc.2006.01.044 . .