Potential energy surface and dissociative cleavage of chlorobenzene radical anion

Potential energy surface and dissociative cleavage of chlorobenzene radical anion Full article

Journal

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

Output data

Year: 2001, Volume: 348, Number: 5-6, Pages: 501-506 Pages count : 6 DOI: 10.1016/S0009-2614(01)01171-X

Authors

Beregovaya IV , Shchegoleva LN

Affiliations

1	(Данные Web of science) Russian Acad Sci, Siberian Branch, Novosibirsk Organ Chem Inst, Novosibirsk 630090, Russia

Potential energy surface (PES) of the short-lived PhCl- radical anion has been studied by ROHF/6-31+G* and MP2/6-31+G*//ROHF/6-31+G* calculations. The PES peculiarities were found to result from two reasons: (a) the quasi-degeneracy of PhCl- pi states; (b) the presence of a low-lying repulsive sigma term. The anion meta-stable (2)Pi state has been located, and transition state for C-Cl cleavage has been found revealing an asymmetrical non-planar structure. Possible mechanisms of halobenzene anions dissociative cleavage are discussed, with the PhCl- as a model. (C) 2001 Elsevier Science B.V. All rights reserved.

Beregovaya I. , Shchegoleva L.
Potential energy surface and dissociative cleavage of chlorobenzene radical anion
Chemical Physics Letters. 2001. V.348. N5-6. P.501-506. DOI: 10.1016/S0009-2614(01)01171-X WOS Scopus РИНЦ

Published print:

Nov 1, 2001

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