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

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)268-272
Number of pages5
JournalJournal of the American Chemical Society
Volume103
Issue number2
DOIs
Publication statusPublished - 1 Jan 1981

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

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title = "Calculations of Kinetic Isotope Effects for SN2 Bromine Exchange Reactions of Alkyl Bromides: Development of Transition-State Force Field for Calculation of NPE Effects",
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.",
author = "James McKenna and Sims, {Leslie B.} and Williams, {Ian H.}",
year = "1981",
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journal = "Journal of the American Chemical Society",
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T2 - Development of Transition-State Force Field for Calculation of NPE Effects

AU - McKenna, James

AU - Sims, Leslie B.

AU - Williams, Ian H.

PY - 1981/1/1

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N2 - 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.

AB - 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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