Calculated conformational equilibrium isotope effect for [ 2H1]cyclohexane

Ian H. Williams

doi:10.1039/C39860000627

Calculated conformational equilibrium isotope effect for [ ²H₁]cyclohexane

Ian H. Williams

Department of Chemistry

University of Bristol

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	627-628
Number of pages	2
Journal	Journal of the Chemical Society, Chemical Communications
Volume	1986
Issue number	8
DOIs	https://doi.org/10.1039/C39860000627
Publication status	Published - 1 Jan 1986

ASJC Scopus subject areas

Molecular Medicine

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title = "Calculated conformational equilibrium isotope effect for [ 2H1]cyclohexane",

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.",

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AB - 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.

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Calculated conformational equilibrium isotope effect for [ ²H₁]cyclohexane

Abstract

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