摘要
用量子化学从头算方法在HF和MP2水平上运用6-311G**基组,研究二价金属离子(Mg2+、Ca2+、Zn2+)与咪唑活性位点的相互作用.结果表明:Zn2+对咪唑的几何参数影响最大;三种金属离子配合物的稳定化能依次为:Ca2+—咪唑>Mg2+—咪唑>Zn2+—咪唑,配合物的稳定性顺序为Zn2+>Mg2+>Ca2+.
The interaction between bivalent cations （Mg^2＋, Ca^2＋, Zn^2＋） and active site of imidazole has been studied at the levels of HF and MP2 employing 6-311G＊＊ basis set using ab initio approach of quantum chemistry. The outcome makes clear that the structural deformation of the imidazole caused by Zn^2＋ is the strongest of the three bivalent cations, and the stabilization energies of complexes are Ca^2＋-imidazole〉 Mg^2＋-imidazole 〉Zn^2＋-imidazole. Therefore, the stability of complexes with imidazole is Zn^2＋〉Mg^2＋〉 Ca^2＋.
出处
《福建师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2007年第6期56-59,共4页
Journal of Fujian Normal University：Natural Science Edition
基金
福建省自然科学基金资助项目(2006F3042)
福建省教育厅基金资助项目(JB06073)
福建师范大学本科生课外科技计划资助项目(BKL2007032)
