Реферат: Ab initio ROHF/6-31+G* and MP2/6-31+G*//ROHF/6-31+G* calculations were used to consider fluorination's effect on potential energy surfaces (PESs) of benzene radical anion's (RAs). The Hartree-Fock PESs of symmetrically fluorinated radical anions were found to be pseudorotation surfaces. Unlike the benzene anion PES, pseudorotation surfaces include nonplanar structures. A Mobius band may represent the pseudorotation scheme of C6H6- stationary structures. Cutting the band out, we may obtain a pseudorotation scheme peculiar to C6F6-. This way of PES scheme building is also applicable to partially fluorinated RAs. A complicated structure of fluorinated anions' PES results from the avoided crossing of pi states closed in energy together with the presence of a low-lying vibronically active excited sigma state. The number of stationary structures involved in pseudorotation varies in the series of anions, and may be changed at a higher level of calculations. (C) 2002 Wiley Periodicals, Inc.

Библиографическая ссылка: Beregovaya I. , Shchegoleva L.
Potential energy surfaces of fluorobenzene radical anions
International Journal of Quantum Chemistry. 2002. V.88. N4. P.481-488. DOI: 10.1002/qua.10195 WOS Scopus

Даты:

Опубликована online:	26 апр. 2002 г.
Опубликована в печати:	15 июн. 2002 г.

Идентификаторы:

Web of science	WOS:000175473600016
Scopus	2-s2.0-0037097240
OpenAlex	W2084313175

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