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Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes

Authorized Users Only
2015
Authors
Anđelković, Ljubica
Gruden-Pavlović, Maja
Zlatar, Matija
Article (Published version)
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Abstract
Analysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion is derived from the sum of contributions of all possible JT active normal modes. The C-C stretching modes play the most important role in the stabilization of the systems, in all investigated species, pushing the nuclei toward the minima on the potential energy surface. The further inspection of the IDP revealed that the relaxation of the geometry arrives in the final part of the path and is encountered by the softest vibrational modes. The same trend was observed in cyclopentadienyl radical, benzene anion, benzene cation and fullerene ions. This gives microscopic origin into the mechanism of the distortion and provides general behavior of the JT effect in these similar molecules. Moreover, MD-DFT and IDP, as fast and fully non-empirical approaches, can be considered... as a reliable tool for better understanding of the JT effect.

Keywords:
Multimode problem / Jahn-Teller distortion / Corannulene ions / Coronene ions / Intrinsic Distortion Path
Source:
Chemical Physics, 2015, 460, 64-74
Publisher:
  • Elsevier
Funding / projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)

DOI: 10.1016/j.chemphys.2015.05.007

ISSN: 0301-0104

WoS: 000361896800009

Scopus: 2-s2.0-84942506225
[ Google Scholar ]
6
5
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1671
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1671
AB  - Analysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion is derived from the sum of contributions of all possible JT active normal modes. The C-C stretching modes play the most important role in the stabilization of the systems, in all investigated species, pushing the nuclei toward the minima on the potential energy surface. The further inspection of the IDP revealed that the relaxation of the geometry arrives in the final part of the path and is encountered by the softest vibrational modes. The same trend was observed in cyclopentadienyl radical, benzene anion, benzene cation and fullerene ions. This gives microscopic origin into the mechanism of the distortion and provides general behavior of the JT effect in these similar molecules. Moreover, MD-DFT and IDP, as fast and fully non-empirical approaches, can be considered as a reliable tool for better understanding of the JT effect.
PB  - Elsevier
T2  - Chemical Physics
T1  - Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes
VL  - 460
SP  - 64
EP  - 74
DO  - 10.1016/j.chemphys.2015.05.007
ER  - 
@article{
author = "Anđelković, Ljubica and Gruden-Pavlović, Maja and Zlatar, Matija",
year = "2015",
abstract = "Analysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion is derived from the sum of contributions of all possible JT active normal modes. The C-C stretching modes play the most important role in the stabilization of the systems, in all investigated species, pushing the nuclei toward the minima on the potential energy surface. The further inspection of the IDP revealed that the relaxation of the geometry arrives in the final part of the path and is encountered by the softest vibrational modes. The same trend was observed in cyclopentadienyl radical, benzene anion, benzene cation and fullerene ions. This gives microscopic origin into the mechanism of the distortion and provides general behavior of the JT effect in these similar molecules. Moreover, MD-DFT and IDP, as fast and fully non-empirical approaches, can be considered as a reliable tool for better understanding of the JT effect.",
publisher = "Elsevier",
journal = "Chemical Physics",
title = "Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes",
volume = "460",
pages = "64-74",
doi = "10.1016/j.chemphys.2015.05.007"
}
Anđelković, L., Gruden-Pavlović, M.,& Zlatar, M.. (2015). Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes. in Chemical Physics
Elsevier., 460, 64-74.
https://doi.org/10.1016/j.chemphys.2015.05.007
Anđelković L, Gruden-Pavlović M, Zlatar M. Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes. in Chemical Physics. 2015;460:64-74.
doi:10.1016/j.chemphys.2015.05.007 .
Anđelković, Ljubica, Gruden-Pavlović, Maja, Zlatar, Matija, "Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes" in Chemical Physics, 460 (2015):64-74,
https://doi.org/10.1016/j.chemphys.2015.05.007 . .

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