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

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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 Science Bv, Amsterdam
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
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1671
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