Calculations of Kinetic Isotope Effects for SN2 Bromine Exchange Reactions of Alkyl Bromides: Development of Transition-State Force Field for Calculation of NPE Effects

James McKenna; Leslie B. Sims; Ian H. Williams

doi:10.1021/ja00392a003

Calculations of Kinetic Isotope Effects for S_N2 Bromine Exchange Reactions of Alkyl Bromides: Development of Transition-State Force Field for Calculation of NPE Effects

James McKenna, Leslie B. Sims, Ian H. Williams

Department of Chemistry

University of Sheffield

Research output: Contribution to journal › Article › peer-review

Abstract

A transition-state force field for S_N2 bromine-exchange reactions with a series of alkyl bromides has been developed and checked by calculation of 14C primary and (mostly) ²H secondary hydrogen isotope effects for these reactions in reasonable agreement with experimental values for related reactions.

Original language	English
Pages (from-to)	268-272
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	103
Issue number	2
DOIs	https://doi.org/10.1021/ja00392a003
Publication status	Published - 1 Jan 1981

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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Calculations of Kinetic Isotope Effects for S_N2 Bromine Exchange Reactions of Alkyl Bromides: Development of Transition-State Force Field for Calculation of NPE Effects. / McKenna, James; Sims, Leslie B.; Williams, Ian H.
In: Journal of the American Chemical Society, Vol. 103, No. 2, 01.01.1981, p. 268-272.

Research output: Contribution to journal › Article › peer-review

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abstract = "A transition-state force field for SN2 bromine-exchange reactions with a series of alkyl bromides has been developed and checked by calculation of 14C primary and (mostly) 2H secondary hydrogen isotope effects for these reactions in reasonable agreement with experimental values for related reactions.",

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Calculations of Kinetic Isotope Effects for S_N2 Bromine Exchange Reactions of Alkyl Bromides: Development of Transition-State Force Field for Calculation of NPE Effects

Abstract

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