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|Title:||Solvation structures of the 18-crown-6 in carbon tetrachloride as studied by Monte-Carlo simulation based on ab initio potential models|
G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences
|Keywords:||Chemistry;Physics and Astronomy|
|Citation:||Chemical Physics. Vol.324, No.2-3 (2006), 447-454|
|Abstract:||Solvation structure of the 18-crown-6 molecule in carbon tetrachloride (CCl4) was investigated by Monte-Carlo simulation technique using ab initio pair potential function. The 18-crown-6-CCl4and the CCl4-CCl4pair potential functions were constructed from sets of interaction energies computed quantum mechanically at the HF/D95** and MP2/6-31G** levels. The simulation was carried out for a system consisting of 259 CCl4molecules plus one 18-crown-6 molecule. The simulation results reveal that there are two CCl4molecules in the first solvation shell; one lies above the ligand plane and other lies below it. The CCl4molecules prefer to approach closer to the O atoms than the C atoms of the 18-crown-6 molecule. The entire solvation structure around the 18-crown-6 was observed even the 18-crown-6-CCl4interaction is rather weak. © 2005 Elsevier B.V. All rights reserved.|
|Appears in Collections:||Scopus 2006-2010|
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