Polyamine류와 Imidazole 유도체가 배위된 Ni(II) 착물의 저해 효과에 관한 분자궤도함수론적 해석
Molecular Orbital Interpretation on the Inhibitory Effect of the Ni(II) Complexes with Polyamines and Imidazole Derivatives
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폴리아민과 이미다졸 유도체에 대해서 AM1, PM3, ZINDO/1법으로 형성엔탈피(ΔHf), HOMO, LUMO에 너지 및 쌍극자힘(μD) 값을 얻었다. 이들 리간드를 Ni(II)에 배위시킨 Ni(II)착물의 저해활성효과를 ZINDO/1(Zerner’s Intermediate Neglect of Differential Overlap No.1)법으로 조사하였다. Ni(II)착물의 중심금속의 알짜전하 값이 0.03 이 상과 형성엔탈피가 음의 값으로 300 eV이상에서 실험적인 저해활성 값이 나타남을 보였다. 그 결과 Ni(II)착물은 불안 정한 5배위 사각피라미드형인 [Ni(dpt)(tn)]2+(dpt=3,3'-diaminodipropylamine)(tn=1,3-diaminopropane)와 일그러진 사면체 인 [Ni(N-PropIm)2(NCS)2](N-PropIm=N-Propylimidazole)를 제외한 착물에서는 저해활성 값이 나타남을 알 수 있었다.
Abstract
Quantum chemical quantities, enthalpy of formation(Hf), HOMO and LUMO energy, and dipolemoment( D) were acquired by AM1, PM3, and ZINDO/1 methods for polyamines and imidazole derivatives. The inves-tigation of the inhibitory activity on some Ni(II) complexes with polyamines and imidazole derivatives is performed byZINDO/1 calculations. It was found that experimental inhibitory activity(IA) appeared when the value of net charge andenthalpy of formation were over 0.03 and -300 eV, respectively for Ni(II) (II)complexes have exception on the folowing very unstable compounds: square pyramidal [Ni(dpt)(tn)]2+(dpt=3,3'-diami-nodipropylamine)(tn=1,3-diaminopropane) and distorted tetrahedral [Ni(N-PropIm)2(NCS)2](N-PropIm=N-Propylimidazole).
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