Pseudorotation in Radical Cations of Low-Symmetric Decalin Molecules

Pseudorotation in Radical Cations of Low-Symmetric Decalin Molecules Full article

Journal

Journal of Physical Chemistry A
ISSN: 1089-5639

Output data

Year: 2009, Volume: 113, Number: 8, Pages: 1555-1558 Pages count : 4 DOI: 10.1021/jp807568g

Authors

Beregovaya Irina V. ¹ , Shchegoleva Lyudmila N. ¹ , Borovkov Vsevolod I. ²

Affiliations

1	(Данные Web of science) NN Vorozhtzou Novosibirsk Inst Organ Chem, Novosibirsk 630090, Russia
2	(Данные Web of science) Inst Chem Kinet & Combust, Novosibirsk 630090, Russia

Adiabatic potential energy surfaces (PES) of isomeric decalin cations have been found to be the pseudorotational surfaces due to avoided crossing that is typical for the highly symmetric Jahn-Teller active ions rather than for low-symmetric bicyclic systems. According to the UB3LYP/6-31G* data, the height of the barrier to pseudorotation is less than 2 kcal/mol for the trans isomer and about 9 kcal/rnol for the cis isomer. Another peculiarity of the cis isomer PES is that the structure of minimum energy lies beyond the pseudorotation clutter. The calculation results are in fair agreement with the experimental electron spin resonance data.

Beregovaya I.V. , Shchegoleva L.N. , Borovkov V.I.
Pseudorotation in Radical Cations of Low-Symmetric Decalin Molecules
Journal of Physical Chemistry A. 2009. V.113. N8. P.1555-1558. DOI: 10.1021/jp807568g WOS Scopus РИНЦ

Published online:	Jan 27, 2009
Published print:	Feb 26, 2009

Web of science	WOS:000263529600022
Scopus	2-s2.0-63849205459
Elibrary	13609947
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