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http://dx.doi.org/10.5012/jkcs.2006.50.3.203

Ab Initio Study on Complexes of Potassium with Methanol and Ethanol  

Seong, Eun-Mo (충북대학교)
Hwang, Ho-Jun (충북대학교)
Publication Information
Journal of the Korean Chemical Society / v.50, no.3, 2006 , pp. 203-207 More about this Journal
Abstract
Ab initio calculations of the structure and the binding energies of K+(C2H5OH)n, (n=1~5) complexes were carried out with MP2/ full gen 6d and MP2/ 6-311G** methods. The stable structures of the complexes with n=2 to 5 were linear, trigonal, tetrahedral and trigonal bipyramid respectively. The binding energies of complexes were increased with the number of ligands, but the incremental binding energies were decreased. These results agreed well with the results of K+ complexes with other solvents.
Keywords
K+ Complex, K+ Complex with Ethanol, Solvation of K+
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