Adiabatic potential energy surface of the 1,2,3-trifluorobenzene cation-radical

Adiabatic potential energy surface of the 1,2,3-trifluorobenzene cation-radical Full article

Journal

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

Output data

Year: 2003, Volume: 44, Number: 6, Pages: 946-950 Pages count : 5 DOI: 10.1023/B:JORY.0000034799.54040.2f

Tags

potential energy surface; conic crossing; pseudorotation; benzene cation-radicals; quantum chemical calculations

Authors

Vysotskii VP , Shchegoleva LN

Affiliations

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

Ab initio study. of the adiabatic potential energy surface (PES) for 1,2,3-trifluorobenzene cation-radical was carried out by the ROHF, UHF, MCSCF, MP2, and DFT (B3LYP) methods with the 6-31 G* basis set. The PES in question is a pseudorotation surface at all calculation levels. The pseudorotation barrier height does not exceed 3.2 kcal/mol, suggesting a possibility for its manifestations in experimental EPR spectra.

Vysotskii V. , Shchegoleva L.
Adiabatic potential energy surface of the 1,2,3-trifluorobenzene cation-radical
Journal of Structural Chemistry. 2003. V.44. N6. P.946-950. DOI: 10.1023/B:JORY.0000034799.54040.2f WOS Scopus

Высоцкий В.П. , Щеголева Л.Н.
Адиабатическая поверхность потенциальной энергии катион-радикала 1,2,3-трифторбензола
Журнал структурной химии (J STRUCT CHEM+). 2003. Т.44. №6. С.1026-1030. РИНЦ

Published print:

Nov 1, 2003

Web of science	WOS:000223571000005
Scopus	2-s2.0-10344260736
OpenAlex	W2084122353