Calculated conformational equilibrium isotope effect for [ 2H1]cyclohexane

Research output: Contribution to journalArticlepeer-review

Abstract

Calculations for [2H1]cyclohexane with a scaled quantum-mechanical 3-21G force field indicate a preference for equatorial deuterium in accord with experiment but contrary to expectation.

Original languageEnglish
Pages (from-to)627-628
Number of pages2
JournalJournal of the Chemical Society, Chemical Communications
Volume1986
Issue number8
DOIs
Publication statusPublished - 1 Jan 1986

ASJC Scopus subject areas

  • Molecular Medicine

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