Potential energy surface and proton HFI constants of the cyclopentane radical cation Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2012, Volume: 53, Number: 2, Pages: 239-246 Pages count : 8 DOI: 10.1134/S0022476612020059 | ||
| Tags | quantum chemical calculations; potential energy surface; pseudorotation; radical cations; HFI constants | ||
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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 OpenAlex
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 OpenAlex
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
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 |