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KMID : 1059520060500030203
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Journal of the Korean Chemical Society
2006 Volume.50 No. 3 p.203 ~ p.207
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Ab Initio Study on Complexes of Potassium with Methanol and Ethanol
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성은모/Sung EM
황호준/Hwang HJ
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Abstract
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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.
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KEYWORD
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