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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 48, Number 2
JKCSEZ 48(2)
April 20, 2004 

 
Title
Molecular Orbital Interpretation on the Inhibitory Effect of the Ni(II) Complexes with Polyamines and Imidazole Derivatives

Polyamine류와 Imidazole 유도체가 배위된 Ni(II) 착물의 저해 효과에 관한 분자궤도함수론적 해석
Author
Jung-Sung Kim*, Young-Dae Song

김정성*, 송영대
Keywords
알짜전하, 형성엔탈피, 저해활성, AM1, PM3, ZINDO/1 , Net Charge, Enthalpy of Formation, Inhibitory Activity, AM1, PM3, ZINDO/1
Abstract
폴리아민과 이미다졸 유도체에 대해서 AM1, PM3, ZINDO/1법으로 형성엔탈피(DHf), HOMO, LUMO에너지 및 쌍극자힘(mD) 값을 얻었다. 이들 리간드를 Ni(II)에 배위시킨 Ni(II)착물의 저해활성효과를 ZINDO/1(Zerner
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