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/123456789/2629
AB  - The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows the intrinsic distortion path (IDP) to be calculated, exactly from the high symmetry point to the low symmetry configuration. Results obtained by the approach described here give direct insight into the coupling of electronic structure and nuclear movements.
PB  - Swiss Chemical Society
T2  - Chimia
T1  - Density Functional Theory for the Study of the Multimode Jahn-Teller Effect
VL  - 64
IS  - 3
SP  - 161
EP  - 164
DO  - 10.2533/chimia.2010.161
ER  - 

@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2010",
abstract = "The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows the intrinsic distortion path (IDP) to be calculated, exactly from the high symmetry point to the low symmetry configuration. Results obtained by the approach described here give direct insight into the coupling of electronic structure and nuclear movements.",
publisher = "Swiss Chemical Society",
journal = "Chimia",
title = "Density Functional Theory for the Study of the Multimode Jahn-Teller Effect",
volume = "64",
number = "3",
pages = "161-164",
doi = "10.2533/chimia.2010.161"
}

Zlatar, M., Gruden-Pavlović, M., Schläpfer, C.,& Daul, C.. (2010). Density Functional Theory for the Study of the Multimode Jahn-Teller Effect. in Chimia
Swiss Chemical Society., 64(3), 161-164.
https://doi.org/10.2533/chimia.2010.161

Zlatar M, Gruden-Pavlović M, Schläpfer C, Daul C. Density Functional Theory for the Study of the Multimode Jahn-Teller Effect. in Chimia. 2010;64(3):161-164.
doi:10.2533/chimia.2010.161 .

Zlatar, Matija, Gruden-Pavlović, Maja, Schläpfer, Carl-Wilhelm, Daul, Claude, "Density Functional Theory for the Study of the Multimode Jahn-Teller Effect" in Chimia, 64, no. 3 (2010):161-164,
https://doi.org/10.2533/chimia.2010.161 . .

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  - 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 . .