利用ABEEM模型在分子形貌轮廓上计算几个五元环配合物的分子静电势

Calculation the molecular electrostatic potential of several pentabasic cyclic compounds by ABEEM model on molecular face contour

分子的许多物理和化学性质都与其静电势密切相关.分子静电势是指分子在空间某一位置产生的分子静电作用势能,分子之间的相互作用可以通过静电势这个物理量来表述.利用ABEEMσπ模型计算出回归到各原子位点的电荷分布,结合自编Fortran程序可快速计算得到分子的静电势,将其投影到分子形貌轮廓上,即可得到在分子形貌上的静电势分布图.笔者选取咪唑、吡唑、噻吩、噻唑和异噻唑等五元环配合物作为模型分子,分别采用从头计算方法和ABEEM模型方法计算它们的分子静电势,并将其投影到分子形貌上.通过比较,ABEEM模型方法不仅可以快速计算分子的静电势,且与从头计算所得结果一致.

Most of physical and chemical properties of molecules are closely related with the electro- static potential Molecular electrostatic potential, which refers to the potential energy of electrostatic interaction when the molecules are somewhere in space. The interaction can be expressed by the elec- trostatic potential. ABEEMo^r model calculate the molecular electrostatic potential. Subsequently projecting to the molecular face contour, we can draw the distribution map of electrostatic potential. In this paper we choose several pentabasic cyclic compounds of imidazolepyrazolethiophenethiazole and isothiazole as model molecular, and calculate the molecular face contour by using ab initio meth- od and ABEEM model, respeetively. Compared ab initio method, ABEEM model method can calcu- late the molecular electrostatic potential