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.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry