Potential energy surface of C6F6- radical anion

Potential energy surface of C6F6- radical anion Full article

Journal

Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448

Output data

Year: 1999, Volume: 312, Number: 2-4, Pages: 325-332 Pages count : 8 DOI: 10.1016/S0009-2614(99)00944-6

Authors

Shchegoleva L.N. ¹ , Beregovaya I.V. ¹ , Schastnev P.V. ¹

Affiliations

1	Novosibirsk Institute of Organic Chemistry, Novosibirsk 630090, Russian Federation

A successive symmetry reduction of the C6F6- radical anion along the active Jahn-Teller and pseudo-Jahn-Teller modes has been considered with ab initio calculations. Stationary points of the potential energy surface have been located and their types and interrelations determined. The energy values for stationary structures have been adjusted by MP2 calculations. The structures of C-2v and D-2 symmetry forming a pseudo-rotational surface are the lowest in energy. The pseudo-rotation includes six minima (C-2v) and six transition states (D-2). The corresponding barrier height has been estimated as 0.2 kcal/mol from MP2/6-31 + G*//6-31 + G* calculations. (C) 1999 Elsevier Science B.V. All rights reserved.

Shchegoleva L.N. , Beregovaya I.V. , Schastnev P.V.
Potential energy surface of C6F6- radical anion
Chemical Physics Letters. 1999. V.312. N2-4. P.325-332. DOI: 10.1016/S0009-2614(99)00944-6 WOS Scopus РИНЦ

Published print:

Oct 1, 1999

Web of science	WOS:000083447500036
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