TY  - JOUR
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Stepanović, Stepan
AU  - Spasojević, Vojislav
AU  - Milenković, Milica R.
AU  - Turel, Iztok
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Adaila, Kawther
AU  - Anđelković, Katarina
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1758
AB  - Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde
VL  - 89
SP  - 271
EP  - 279
DO  - 10.1016/j.poly.2015.01.024
ER  - 

@article{
author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Spasojević, Vojislav and Milenković, Milica R. and Turel, Iztok and Swart, Marcel and Gruden-Pavlović, Maja and Adaila, Kawther and Anđelković, Katarina",
year = "2015",
abstract = "Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde",
volume = "89",
pages = "271-279",
doi = "10.1016/j.poly.2015.01.024"
}

Čobeljić, B., Pevec, A., Stepanović, S., Spasojević, V., Milenković, M. R., Turel, I., Swart, M., Gruden-Pavlović, M., Adaila, K.,& Anđelković, K.. (2015). Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 89, 271-279.
https://doi.org/10.1016/j.poly.2015.01.024

Čobeljić B, Pevec A, Stepanović S, Spasojević V, Milenković MR, Turel I, Swart M, Gruden-Pavlović M, Adaila K, Anđelković K. Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron. 2015;89:271-279.
doi:10.1016/j.poly.2015.01.024 .

Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Spasojević, Vojislav, Milenković, Milica R., Turel, Iztok, Swart, Marcel, Gruden-Pavlović, Maja, Adaila, Kawther, Anđelković, Katarina, "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde" in Polyhedron, 89 (2015):271-279,
https://doi.org/10.1016/j.poly.2015.01.024 . .

TY  - JOUR
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Stepanović, Stepan
AU  - Spasojević, Vojislav
AU  - Milenković, Milica R.
AU  - Turel, Iztok
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Adaila, Kawther
AU  - Anđelković, Katarina
PY  - 2015
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3143
AB  - Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde
VL  - 89
SP  - 271
EP  - 279
DO  - 10.1016/j.poly.2015.01.024
ER  - 

@article{
author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Spasojević, Vojislav and Milenković, Milica R. and Turel, Iztok and Swart, Marcel and Gruden-Pavlović, Maja and Adaila, Kawther and Anđelković, Katarina",
year = "2015",
abstract = "Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde",
volume = "89",
pages = "271-279",
doi = "10.1016/j.poly.2015.01.024"
}

Čobeljić, B., Pevec, A., Stepanović, S., Spasojević, V., Milenković, M. R., Turel, I., Swart, M., Gruden-Pavlović, M., Adaila, K.,& Anđelković, K.. (2015). Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 89, 271-279.
https://doi.org/10.1016/j.poly.2015.01.024

Čobeljić B, Pevec A, Stepanović S, Spasojević V, Milenković MR, Turel I, Swart M, Gruden-Pavlović M, Adaila K, Anđelković K. Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron. 2015;89:271-279.
doi:10.1016/j.poly.2015.01.024 .

Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Spasojević, Vojislav, Milenković, Milica R., Turel, Iztok, Swart, Marcel, Gruden-Pavlović, Maja, Adaila, Kawther, Anđelković, Katarina, "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde" in Polyhedron, 89 (2015):271-279,
https://doi.org/10.1016/j.poly.2015.01.024 . .

TY  - JOUR
AU  - Gruden, Maja
AU  - Stepanović, Stepan
AU  - Swart, Marcel
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1797
AB  - The structures of nine iron complexes that show a diversity of experimentally observed spin ground states were optimized and analyzed using the Density Functional Theory (DFT). An extensive validation study of the new S12g functional was performed, with a discussion concerning the influence of the environment, geometry and its overall performance based on a comparison with the well-proven OPBE functional. The OPBE and S12g functionals gave the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well, it could be considered a reliable tool for studying the energetics of the spin state in complicated transition metal systems.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Spin state relaxation of iron complexes: The case for OPBE and S12g
VL  - 80
IS  - 11
SP  - 1399
DO  - 10.2298/JSC150611068G
ER  - 

@article{
author = "Gruden, Maja and Stepanović, Stepan and Swart, Marcel",
year = "2015",
abstract = "The structures of nine iron complexes that show a diversity of experimentally observed spin ground states were optimized and analyzed using the Density Functional Theory (DFT). An extensive validation study of the new S12g functional was performed, with a discussion concerning the influence of the environment, geometry and its overall performance based on a comparison with the well-proven OPBE functional. The OPBE and S12g functionals gave the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well, it could be considered a reliable tool for studying the energetics of the spin state in complicated transition metal systems.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Spin state relaxation of iron complexes: The case for OPBE and S12g",
volume = "80",
number = "11",
pages = "1399",
doi = "10.2298/JSC150611068G"
}

Gruden, M., Stepanović, S.,& Swart, M.. (2015). Spin state relaxation of iron complexes: The case for OPBE and S12g. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 80(11), 1399.
https://doi.org/10.2298/JSC150611068G

Gruden M, Stepanović S, Swart M. Spin state relaxation of iron complexes: The case for OPBE and S12g. in Journal of the Serbian Chemical Society. 2015;80(11):1399.
doi:10.2298/JSC150611068G .

Gruden, Maja, Stepanović, Stepan, Swart, Marcel, "Spin state relaxation of iron complexes: The case for OPBE and S12g" in Journal of the Serbian Chemical Society, 80, no. 11 (2015):1399,
https://doi.org/10.2298/JSC150611068G . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Stepanović, Stepan
AU  - Perić, Marko
AU  - Güell, Mireia
AU  - Swart, Marcel
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1558
AB  - Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
VL  - 16
IS  - 28
SP  - 14514
EP  - 14522
DO  - 10.1039/c3cp55488k
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Stepanović, Stepan and Perić, Marko and Güell, Mireia and Swart, Marcel",
year = "2014",
abstract = "Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals",
volume = "16",
number = "28",
pages = "14514-14522",
doi = "10.1039/c3cp55488k"
}

Gruden-Pavlović, M., Stepanović, S., Perić, M., Güell, M.,& Swart, M.. (2014). A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 16(28), 14514-14522.
https://doi.org/10.1039/c3cp55488k

Gruden-Pavlović M, Stepanović S, Perić M, Güell M, Swart M. A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. in Physical Chemistry Chemical Physics. 2014;16(28):14514-14522.
doi:10.1039/c3cp55488k .

Gruden-Pavlović, Maja, Stepanović, Stepan, Perić, Marko, Güell, Mireia, Swart, Marcel, "A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals" in Physical Chemistry Chemical Physics, 16, no. 28 (2014):14514-14522,
https://doi.org/10.1039/c3cp55488k . .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Anđelković, Katarina
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1234
AB  - We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.
PB  - American Chemical Society (ACS)
T2  - Inorganic Chemistry
T1  - Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study
VL  - 52
IS  - 23
SP  - 13415
EP  - 13423
DO  - 10.1021/ic401752n
ER  - 

@article{
author = "Stepanović, Stepan and Anđelković, Ljubica and Zlatar, Matija and Anđelković, Katarina and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2013",
abstract = "We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.",
publisher = "American Chemical Society (ACS)",
journal = "Inorganic Chemistry",
title = "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study",
volume = "52",
number = "23",
pages = "13415-13423",
doi = "10.1021/ic401752n"
}

Stepanović, S., Anđelković, L., Zlatar, M., Anđelković, K., Gruden-Pavlović, M.,& Swart, M.. (2013). Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. in Inorganic Chemistry
American Chemical Society (ACS)., 52(23), 13415-13423.
https://doi.org/10.1021/ic401752n

Stepanović S, Anđelković L, Zlatar M, Anđelković K, Gruden-Pavlović M, Swart M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. in Inorganic Chemistry. 2013;52(23):13415-13423.
doi:10.1021/ic401752n .

Stepanović, Stepan, Anđelković, Ljubica, Zlatar, Matija, Anđelković, Katarina, Gruden-Pavlović, Maja, Swart, Marcel, "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study" in Inorganic Chemistry, 52, no. 23 (2013):13415-13423,
https://doi.org/10.1021/ic401752n . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Güell, Mireia
AU  - Swart, Marcel
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1359
AB  - We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
VL  - 15
IS  - 18
SP  - 6631
EP  - 6639
DO  - 10.1039/c2cp43735j
ER  - 

@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Güell, Mireia and Swart, Marcel",
year = "2013",
abstract = "We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations",
volume = "15",
number = "18",
pages = "6631-6639",
doi = "10.1039/c2cp43735j"
}

Zlatar, M., Gruden-Pavlović, M., Güell, M.,& Swart, M.. (2013). Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(18), 6631-6639.
https://doi.org/10.1039/c2cp43735j

Zlatar M, Gruden-Pavlović M, Güell M, Swart M. Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics. 2013;15(18):6631-6639.
doi:10.1039/c2cp43735j .

Zlatar, Matija, Gruden-Pavlović, Maja, Güell, Mireia, Swart, Marcel, "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations" in Physical Chemistry Chemical Physics, 15, no. 18 (2013):6631-6639,
https://doi.org/10.1039/c2cp43735j . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Güell, Mireia
AU  - Swart, Marcel
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2636
AB  - We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
VL  - 15
IS  - 18
SP  - 6631
EP  - 6639
DO  - 10.1039/c2cp43735j
ER  - 

@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Güell, Mireia and Swart, Marcel",
year = "2013",
abstract = "We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations",
volume = "15",
number = "18",
pages = "6631-6639",
doi = "10.1039/c2cp43735j"
}

Zlatar, M., Gruden-Pavlović, M., Güell, M.,& Swart, M.. (2013). Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(18), 6631-6639.
https://doi.org/10.1039/c2cp43735j

Zlatar M, Gruden-Pavlović M, Güell M, Swart M. Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics. 2013;15(18):6631-6639.
doi:10.1039/c2cp43735j .

Zlatar, Matija, Gruden-Pavlović, Maja, Güell, Mireia, Swart, Marcel, "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations" in Physical Chemistry Chemical Physics, 15, no. 18 (2013):6631-6639,
https://doi.org/10.1039/c2cp43735j . .