Density functional theory study of the Jahn-Teller effect in cobaltocene
Апстракт
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.
Кључне речи:
Jahn-Teller effect / DFT / cobaltocene / vibronic coupling / intrinsic reaction coordinateИзвор:
Pure and Applied Chemistry, 2009, 81, 8, 1397-1411Издавач:
- Int Union Pure Applied Chemistry, Res Triangle Pk
Финансирање / пројекти:
- Swiss National Science Foundation
- Хемијске и биохемијске консеквенце метал-лиганд интеракција, II. део (RS-142017)
- Foreign Students of the Swiss Government (ESKAS)
DOI: 10.1351/PAC-CON-08-06-04
ISSN: 0033-4545
WoS: 000269408000004
Scopus: 2-s2.0-69949130867
Институција/група
IHTMTY - 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 . .