Linearity and the unimportance of tunnelling in hydride transfer: Ab initio MO studies

Barrie G. Hutley, Ann E. Mountain, Ian H. Williams, Gerald M. Maggiora, Richard L. Schowen

Research output: Contribution to journalArticle

Abstract

Ab initio quantum-chemical characterisation of the activated complex for hydride transfer from methylamine to methyleneammonium reveals an essentially linear C⋯H⋯C linkage and a negligible tunnelling correction to the primary deuterium kinetic isotope effect; this suggests that non-linearity and barrier-tunnelling are not intrinsic features of hydride-transfer processes.

Original languageEnglish
Pages (from-to)267-268
Number of pages2
JournalJournal of the Chemical Society, Chemical Communications
Volume1986
Issue number3
DOIs
Publication statusPublished - 1 Jan 1986

ASJC Scopus subject areas

  • Molecular Medicine

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