An ab initio study of the structure of the 2-chloroethyl radical

A. C. Hopkinson, M. H. Lien, I. G. Csizmadia

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18 Citations (Scopus)

Abstract

Minimal and split-valence shell basis set calculations, both with and without d orbitais, predict the radical centre to be pyramidal, with the planar radical only 0.3 kcal mol-1 higher. The barrier to internal rotation is 2 kcal mol-1. There is no evidence of bridging from chlorine.

Original languageEnglish
Pages (from-to)557-562
Number of pages6
JournalChemical Physics Letters
Volume71
Issue number3
DOIs
Publication statusPublished - May 1 1980

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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