中文摘要：

探索并利用金属-Salen配合物的多样性功能是化学生物学和仿生学研究的热点之一.本文使用计算机分子模拟,采用分子力学MM2和MM＋方法,对金属Fe（Ⅲ）/Co（Ⅲ）-Salen配合物进行分子构型优化;而且在能量最低构型的基础上,采用半经验量子力学ZINDO/1方法进行单点能计算,在原子水平上系统考察了壳聚糖作为第五轴向配体时对配合物结构和性能的调控作用.

英文摘要：

It is a key issue to explore and utilize the diverse functions of metal-Salen complex in chemical biology and biomimetics.In this study,we optimized the molecular geometry of Fe（Ⅲ）/Co（Ⅲ）-Salen complexes using molecular mechanics method of MM2 and MM＋,calculated the single point energy based on the optimized structure with minimum energy using semi-empirical method of ZINDO/1,and investigated the modulation of the structure and property of the complex by Chitosan at an atomic level with Chitosan serving as the fifth axial ligand.