应用分子形貌理论研究类SN2反应

Study of S_N2-like Reactions in Terms of Molecular Face Theory

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.

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.