Abstract: According to the data of UB3LYP/6-31G* and UMP2/cc-pVTZ calculations, the adiabatic potential energy surface of the cyclopentane radical cation is very intricate and combines six types of stationary structures of C (s) and C (2) symmetry. Ten equivalent C (s) structures with the totally symmetric electronic state (C (s) ((2) A')) correspond to global minima. Conformational transitions between the global minima occur along the inversion and pseudorotation coordinates, for each pair of minima the conformational transition occurring in one stage (through the only transition state). The inversion barrier is similar to 2 kcal/mol; pseudorotation barriers are similar to 4-8 kcal/mol. The structure of the potential surface provides the interpretation of the EPR data as a result of dynamic averaging over 20 C (s) ((2) A') and C (2) ((2) A) stationary structures.

Cite: Beregovaya I.V. , Shchegoleva L.N.
Potential energy surface and proton HFI constants of the cyclopentane radical cation
Journal of Structural Chemistry. 2012. V.53. N2. P.239-246. DOI: 10.1134/S0022476612020059 WOS Scopus РИНЦ

ArticleLinkType.TRANSLATED_TO_ORIGINAL: Береговая И.В. , Щеголева Л.Н.
ПОВЕРХНОСТЬ ПОТЕНЦИАЛЬНОЙ ЭНЕРГИИ И КОНСТАНТЫ ПРОТОННОГО СТВ КАТИОН-РАДИКАЛА ЦИКЛОПЕНТАНА
Журнал структурной химии (J STRUCT CHEM+). 2012. Т.2012. №2. С.242-248. РИНЦ

Dates:

Published print:	Mar 1, 2012
Published online:	May 25, 2012

Identifiers:

Web of science	WOS:000304564100005
Scopus	2-s2.0-84863682992
Elibrary	20473983
OpenAlex	W1971707290

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