Electrostatic bond dipole moments from dimethyl ether, methanol, methane and water

Cornelis Huiszoon*

*Corresponding author for this work

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Abstract

Bond dipole moments are derived for the O-H, C-H, and C-O bonds from ab initio calculated and experimentally determined electrostatic multipoles of dimethyl ether, methanol, methane and water, using an electrostatic model with point dipoles placed at the midpoints of the bonds between atoms and directed along the bonds. Multipole moments up to and including L = 6 moments for each of the molecules are used. It has been found that the model leads only to a fair description of the molecular potential. Owing to the large correlation between the carbon-oxygen bond moments and the oxygen-lone pair moments the latter could be omitted from the model without affecting the quality of the fits. From a molecular-mechanics calculation, with the present electrostatic parameters, on the Ci and D3d conformation of a crown ether molecule (18-crown-6), there followed a lower energy for the Ci conformation which is in agreement with experiment.

Original languageEnglish
Pages (from-to)727-739
Number of pages13
JournalJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Volume85
Issue number6
DOIs
Publication statusPublished - 1989

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