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Updated: Aug 18, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Effect of Structural Parameters on the Polarizabilities of Methanol Clusters: A Hirshfeld Study
Alisa Krishtal1, Patrick Senet1, Christian Van Alsenoy1
1Chemistry Department, University of Antwerp, Universiteitsplein 1, B2610 Antwerp, Belgium, and Institut Carnot de Bourgogne, UMR 5209 CNRS, Université de Bourgogne, 9 Avenue Alain Savary BP 47870, F-21078 Dijon CEDEX, France.
Abstract:
The polarizabilities of fifty methanol clusters (CH3OH)n, n = 1 to 12, were calculated at the B3LYP/6-311++G** level of theory and partitioned into molecular contributions using the Hirshfeld-I method. The resulting molecular polarizabilities were found to be determined by the polarizabilities of the two parts of the molecule, the hydrophilic hydroxyl group and the hydrophobic methyl group, each exhibiting a different dependency upon the local environment. The polarizability of the hydroxyl group was found to be dependent on the number, type, and strength of the hydrogen bonds a methanol molecule makes, whereas the polarizability of the methyl groups is mostly influenced by sterical hindrance. The findings were compared with the results obtained in a previous study on water clusters. The influence of the BSSE correction was investigated and found to increase polarizability values by up to 8.5%.
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