Analysis of permanent electric dipole moments of aliphatic hydrocarbon molecules

Gyula Tasi, Fujio Mizukami, István Pálinkó

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

A reliable ab initio quantum chemistry model was found for the calculation of permanent electric dipole moment vectors of aliphatic hydrocarbon molecules. The computational results indicate that the generally accepted experimental dipole moment of 1-buten-3-yne is too small and the 1-penten-3-yne molecule is less polar than the 1-buten-3-yne molecule. Moreover, better predictions could be made for the experimental dipole moments of the isopentane and 1-pentene molecules than the reported ones.

Original languageEnglish
Pages (from-to)21-27
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume401
Issue number1-2
DOIs
Publication statusPublished - Aug 1 1997

Keywords

  • Ab initio quantum chemistry model
  • Aliphatic hydrocarbon molecules
  • Equilibrium molecular geometries
  • Microwave spectroscopy
  • Permanent electric dipole moments

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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