应用分子形貌理论研究类SN2反应

应用分子形貌理论, 研究了类SN2反应过程中的沿着IRC路径上固定点的分子形貌的特征, 计算给出了形状和电子密度特征参数以及各键的Dpb值. 应用Matlab程序绘制了分子特征边界轮廓上的电子密度分布的三维图像, 即分子形貌像, 给出了这类反应的动态变化过程.

Study of SN2-like Reactions in Terms of Molecular Face Theory

Using the molecular face theory,some features of the molecular faces at the stationary points of four SN2-like reactions and the Dpb values of some bonds along the IRC routes were calculated.Accordingly,using the Matlab software,the three-dimensional molecular faces,i.e.,the electronic densities mapped on the molecular intrinsic characteristic contours,were depicted and analyzed.Then,the dynamic changing pictures of the molecular faces for the four SN2-like reactions are vividly shown.