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利用计算机模拟,分别以咕啉-咪唑(Corrin-Im)和咕啉-组氨酸(Corrin-His)配合物为研究对象,采用分子力学MM2、MM+,以及半经验量子化学ZINDO/1,考察两种配合物在分子构型、分子轨道、分子能量,以及轴向配体效应方面所存在的差别,以探讨组氨酸对咕啉分子的共价修饰,在配合物的结构、性质及功能方面所产生的影响。文章对于设计与构建人工咕啉配合物,以及这些功能配合物的应用,会有一定的指导意义。
Using computer simulation, Corrin-Im and Corrin-His complexes were studied respectively, using molecular mechanics MM2, MM +, and semi-empirical quantum chemistry ZINDO / 1 The differences between the two complexes in molecular configuration, molecular orbital, molecular energy and axial ligand effect were discussed in order to investigate the covalent modification of histidine to corrin molecules. The structure, properties and functions of the complexes Aspects of the impact. Articles for the design and construction of corrinoid complexes, as well as the application of these functional complexes, there will be some guidance.