A theoretical comparison of primary deuterium kinetic isotope effects in analogous hydride and hydron transfer processes

Ann E. Pain, Ian H. Williams

Research output: Contribution to journalArticle

Abstract

The semiclassical primary deuterium kinetic isotope effect (3.30 at 298 K) for symmetrical hydride transfer from HN=CH2 to HC≡NH +, computed at the HF/3-21G level of ab initio molecular orbital (MO) theory, is smaller than that for analogous proton transfer from HN=CH 2 to -HC=NH (4.38) owing to extensive participation in the reaction-coordinate vibrational mode of degrees of freedom other than asymmetric C⋯ H stretching.

Original languageEnglish
Pages (from-to)1417-1418
Number of pages2
JournalJournal of the Chemical Society, Chemical Communications
Volume1991
Issue number20
DOIs
Publication statusPublished - 1 Dec 1991

ASJC Scopus subject areas

  • Molecular Medicine

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