Theoretical investigation of the origin of secondary α-deuterium kinetic isotope effects

John A. Barnes, Ian H. Williams

Research output: Contribution to journalArticle


Although the secondary α-deuterium kinetic isotope effect upon the degenerate SN2 reaction of chloromethane with chloride anion arises from changes in α-CH stretching force constants, α-substitution by methyl and/or methoxy groups shows this inverse inductive contribution to be approximately constant and reveals that the trend in the isotope effect (calculated by semiempirical molecular orbital theory) is determined by changes in bending force constants, in accord with the conventional view.

Original languageEnglish
Pages (from-to)1286-1287
Number of pages2
JournalJournal of the Chemical Society, Chemical Communications
Issue number16
Publication statusPublished - 1 Dec 1993

ASJC Scopus subject areas

  • Molecular Medicine

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