Pseudorotation of the Benzene Radical Cation Associated with HCN or CH3CN Molecules

Pseudorotation of the Benzene Radical Cation Associated with HCN or CH3CN Molecules Full article

Journal

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Output data

Year: 2019, Volume: 60, Number: 10, Pages: 1578-1583 Pages count : 6 DOI: 10.1134/S0022476619100020

Tags

intermolecular interactions; ion-molecular complexes; Jahn-Teller ions; potential energy surface; pseudorotation

Authors

Beregovaya I.V. ¹ , Andreev R.V. ¹ , Shchegoleva L.N. ¹

Affiliations

1	(Данные Web of science) Russian Acad Sci, Vorozhtsov Novosibirsk Inst Organ Chem, Siberian Branch, Novosibirsk, Russia

for the first time the question is raised concerning the effect of ion-molecular associations on the structural flexibility of radical ions of aromatic compounds with respect to pseudorotation. It is shown within the DFT method that the complex structure of the potential energy surface and structural flexibility of the Jahn-Teller benzene cation are preserved during the formation of complexes with a hydrogen cyanide or acetonitrile molecule. The pseudorotation barrier of the radical cation in considered complexes depends on the relative orientation of particles and varies from 0.1 kcal/mol to similar to 2 kcal/mol.

Beregovaya I.V. , Andreev R.V. , Shchegoleva L.N.
Pseudorotation of the Benzene Radical Cation Associated with HCN or CH3CN Molecules
Journal of Structural Chemistry. 2019. V.60. N10. P.1578-1583. DOI: 10.1134/S0022476619100020 WOS Scopus РИНЦ

Береговая И.В. , Андреев Р.В. , Щеголева Л.Н.
Псевдовращение катион-радикала бензола, ассоциированного с молекулой HCN или CH3CN
Журнал структурной химии (J STRUCT CHEM+). 2019. Т.60. №10. С.1643-1648. DOI: 10.26902/JSC_id47027 РИНЦ

Published print:	Oct 1, 2019
Published online:	Nov 5, 2019

Web of science	WOS:000494481800002
Scopus	2-s2.0-85074612427
Elibrary	41680207
OpenAlex	W2985707367