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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 50, Number 3
JKCSEZ 50(3)
June 20, 2006 
 
Title
 Ab Initio Study on Complexes of Potassium with Methanol and Ethanol

메탄올과 에탄올의 K+착물에 대한 Ab Initio 연구
Author
 Ho-Jun Hwang, Eun-Mo Sung*

황호준, 성은모*
Keywords
 K+ 착물, K+와 에탄올 착물, K+의 용매화 , K+ Complex, K+ Complex with Ethanol, Solvation of K+
Abstract
 K+(C2H5OH)n, (n=1~5) 착물에 대한 구조와 결합에너지에 대하여 MP2/full gen 6d와 MP2/6-311G**의 방법으로 계산하였다. n이 증가함에 따라 착물의 형태는 선형, 삼각형, 정사면체, 삼각이중피라밋 형태를 갖는 것으로 나타났고 K+-O의 길이는 용매 분자수가 증가함에 따라 증가하고 ∠K+OC도 증가하며 ∠K+OH는 n이 증가함에 따라 감소함을 보였다. 결합에너지는 n이 증가함에 따라 증가하나 순차적으로 증가하는 폭은 n이 커질수록 감소함을 볼 수 있었고 이는 용매분자간의 상호작용이 많은 영향을 주고 있는 것으로 나타났다.

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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