TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Schlaepfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2010
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1101
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. (C) 2010 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
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 Schlaepfer, 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. (C) 2010 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
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., Schlaepfer, C.,& Daul, C.. (2010). Intrinsic Distortion Path in the analysis of the Jahn-Teller effect. in Journal of Molecular Structure: Theochem
Elsevier Science Bv, Amsterdam., 954(1-3), 86-93.
https://doi.org/10.1016/j.theochem.2010.04.020

Zlatar M, Gruden-Pavlović M, Schlaepfer 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, Schlaepfer, 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  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
AU  - Schlaepfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2010
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1100
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 C-2 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. (C) 2010 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
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 Schlaepfer, 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 C-2 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. (C) 2010 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
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., Schlaepfer, C.,& Daul, C.. (2010). DFT study of the Jahn-Teller effect in Cu(II) chelate complexes. in Journal of Molecular Structure: Theochem
Elsevier Science Bv, Amsterdam., 954(1-3), 80-85.
https://doi.org/10.1016/j.theochem.2010.03.031

Gruden-Pavlović M, Zlatar M, Schlaepfer 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, Schlaepfer, 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  - Schlaepfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2010
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1071
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 Soc, Bern
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 Schlaepfer, 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 Soc, Bern",
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., Schlaepfer, C.,& Daul, C.. (2010). Density Functional Theory for the Study of the Multimode Jahn-Teller Effect. in Chimia
Swiss Chemical Soc, Bern., 64(3), 161-164.
https://doi.org/10.2533/chimia.2010.161

Zlatar M, Gruden-Pavlović M, Schlaepfer 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, Schlaepfer, 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 . .