Relative stabilities of the s-cis and gauche structures of 1,3-butadiene

P. G. Szalay, H. Lischka, A. Karpfen

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

SCF and electron correlation (ACPF) calculations are reported for the cis/trans isomerization of 1,3-butadiene. Both the SCF and ACPF methods give the gauche form more stable than the planar cis conformation. However, in contrast to previous investigations we find that electron correlation significantly reduces the gauche/cis energy difference: ΔESCF = 0.8 kcal/mol and ΔEACPF = 0.4 kcal/mol. Consequences thereof in relation to experimental results are discussed.

Original languageEnglish
Pages (from-to)6629-6631
Number of pages3
JournalJournal of physical chemistry
Volume93
Issue number18
DOIs
Publication statusPublished - Jan 1 1989

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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