Analysis of permanent electric dipole moments of aliphatic hydrocarbon molecules. 2. DFT results

Gyula Tasi, Fujio Mizukami

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The B3LYP hybrid DFT method was applied to calculate the permanent electric dipole moments of aliphatic hydrocarbon molecules. For most of the molecules, it was found that the B3LYP results are in good agreement with the calculated data published previously and with the experimental values. For molecules that contain conjugate C=C and C≡C bonds, the DFT calculated values are closer to the experimental ones. The situation is the reverse for molecules containing conjugate C=C bonds. The experimental predictions of the dipole moment for 1-buten-3-yne range from 0.22 to 0.44 D, whereas DFT supports a value of ∼0.39 D.

Original languageEnglish
Pages (from-to)313-316
Number of pages4
JournalJournal of Chemical Information and Computer Sciences
Volume38
Issue number2
DOIs
Publication statusPublished - Jan 1 1998

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Computer Science Applications
  • Computational Theory and Mathematics

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