Conformations of pyrrolidinium ion studied by molecular orbital calculations

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7 Citations (Scopus)

Abstract

Ab initio HF/6-31G(d, p) and density functional theory B3LYP/6-31G (d, p) calculations were carried out to investigate the conformations of pyrrolidinium ion. Two conformations, corresponding to twisted (C2) and envelope (Cs) forms were optimized. Vibrational analysis showed that the twisted form is at a local minimum point and the envelope form at a saddle point. The energy difference between the conformations is ca. 2 kJ mol-1.

Original languageEnglish
Pages (from-to)665-666
Number of pages2
JournalZeitschrift fur Naturforschung - Section A Journal of Physical Sciences
Volume55
Issue number6-7
Publication statusPublished - Jun 1 2000

Keywords

  • Conformation
  • DFT
  • HF
  • Pyrrolidinium ion

ASJC Scopus subject areas

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

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