Journal ArticleDOI
Some comments on ``Jahn Teller effect in coronene monoanion: a comparative study with corannulene monoanion'' [Chem. Phys. 287 (2003) 91]
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In this paper, a group-theoretical analysis of Jahn-Teller distortions using step-by-step symmetry descent method is based on consecutive removal of symmetry elements during electron degeneracy splitting.About:
This article is published in Chemical Physics.The article was published on 2003-06-15. It has received 7 citations till now. The article focuses on the topics: Jahn–Teller effect & Symmetry group.read more
Citations
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Journal ArticleDOI
Jahn–Teller Effect in Circulenes: X‐ray Diffraction Study of Coronene and Corannulene Radical Anions
Alexander S. Filatov,Natalie J. Sumner,Sarah N. Spisak,Alexander V. Zabula,Andrey Yu. Rogachev,Marina A. Petrukhina +5 more
TL;DR: The first structural evaluation of Jahn-Teller (JT) effects for monoreduced circulenes and a comparison between bowl-shaped corannulene and planar coronene are evaluated.
Journal ArticleDOI
Theoretical infrared spectra of large polycyclic aromatic hydrocarbons
Amit Pathak,Shantanu Rastogi +1 more
TL;DR: Theoretical and experimental spectroscopic studies have underlined the contribution of large PAHs towards the astrophysical mid-infrared emission bands and the data presented here may be used for a more detailed study on the profile variations accompanying the mid-IR bands in various interstellar environments.
Journal ArticleDOI
On the origin of the hemidirected geometry of tetracoordinated lead(II) compounds
TL;DR: In order to explain the difference between high-symmetric holodirected Pb(II) compounds, the structures of [PbF 4 ] 2−, [pbCl 4 ]2− and [pbb(OH) 4 ) 2− have been optimized without any symmetry restrictions and/or within various symmetry groups using all-electron relativistic B3LYP treatment and alternatively using B3lyP and MP2 treatments with effective core potential for Pb atoms as discussed by the authors.
Journal ArticleDOI
Density functional theory study of the multimode Jahn–Teller problem in the open-shell corannulenes and coronenes
TL;DR: In this article, a multimode Jahn-Teller (JT) distortion analysis of anions and cations of corannulene and coronene is presented, combining multideterminantal DFT and Intrinsic Distortion Path (IDP) methods.
Journal ArticleDOI
On electronic structure of neutral and monocharged 9,9′-spirobifluorene
TL;DR: In this article, the geometry and electron structure changes during the oxidation of the neutral molecule are symmetrically distributed within both fluorene units, analogous changes related to the reduction are concentrated to one of these units only.
References
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Journal ArticleDOI
Symmetry aspects of Jahn-Teller activity: structure and reactivity
TL;DR: On montre comment utiliser des principes de symetrie pour deduire la topologie de surfaces d'energie potentielle advabatiques, sur le cas particulier de l'instabilite Jahn-Teller d'un etat triplement degenere de complexes metalliques tetraedriques ML 4 as discussed by the authors.
Journal ArticleDOI
The structure of Jahn–Teller surfaces
TL;DR: In this paper, the shape of the adiabatic potential near the instability point is examined both in the usual representation of the nuclear configurations and in the less current projective representation in the space of the electronic functions.
Journal ArticleDOI
Electronic and Vibrational Structures of Corannulene Anions
TL;DR: In this paper, the electronic and vibrational structures of anionic corannulenes, C20, C20, C 20, C 20 and C20 were studied on the basis of the ab initio molecular orbital calculation at the HF/6-31G**, MP2/6)-31Gµ, and CASSCFµ levels of theory.
Book ChapterDOI
Vibronic interactions in the stereochemistry of metal complexes
TL;DR: In this article, a survey of the theoretical foundations of vibronic interactions in molecular systems, with special attention to metal complexes, is given, and a detailed analysis of the conditions leading to the adiabatic potential surface in various degrees of generality is presented.
Related Papers (5)
Group-theoretical analysis of the possible symmetries of the Jahn-Teller systems
P. Pelikán,Martin Breza +1 more