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.
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 . .
