Some Comments on Valence Bond Representations for the Radical Exchange Reaction X• + R:Y → X:R + Y•

Richard D. Harcourt, Karin Schaefer, Michelle L. Coote

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Qualitative valence bond formulations by Hiberty and co-workers (Hiberty, P. C.; Megret, C.; Song, L.; Wu, W.; Shaik, S. J. Am. Chem. Soc. 2006, 128, 2836) of mechanisms for the radical exchange reactions H· + F:H → H:F + H· and F· + H:F → F:H + F· are compared to a previously published formulation of the generalized radical exchange reaction X· + R:Y → X:R + Y·. The former formulation uses covalent-ionic VB complexes, and the latter formulation, which is more general, involves the formation of reactant-like and product-like complexes at intermediate stages along the reaction coordinate.

Original languageEnglish
Pages (from-to)13278-13282
Number of pages5
JournalJournal of Physical Chemistry A
Volume111
Issue number50
DOIs
Publication statusPublished - 1 Dec 2007
Externally publishedYes

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