Analysis of permanent electric dipole moments of aliphatic hydrocarbon molecules

Tasi, Gyula and Mizukami, F. and Pálinkó, István (1997) Analysis of permanent electric dipole moments of aliphatic hydrocarbon molecules. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 401 (1-2). pp. 21-27. ISSN 0166-1280

Text 1143671.pdf Restricted to Registered users only Download (429kB) | Request a copy

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 I-pentene molecules than the reported ones.

Actions (login required)

Edit Item