分子拓扑学方法估算多环芳香烃类化合物的电离能

在构建多环芳烃类化合物分子的邻接矩阵主对角元时,结合烷基极化效应指数考虑分子图顶点的性质,以分子碎片C、CH、CH2、CH3等的相对能量作主元,用分子拓扑学方法构建了多环芳香烃类化合物新的邻接矩阵.研究结果发现,新的邻接矩阵特征根与多环芳香烃类化合物的电离能有良好的相关性Ipi=4.756+2.870OMOi,R=0.9853,s=0.1765,n=446.用这种新方法估算多环芳香烃类化合物的电离能,所用参数少且为分子结构性参数,稳定可靠,计算简便,结果较满意.

Using Topological Molecular Method for Predicting Ionization Potential of Polycyclic Aromatic Hydrocarbon

It was found that the ionization potentials (Ip) is related with the polarizability effect index (PEI) for the fragments CH, CH_2, and CH_3 of polycyclic aromatic hydrocarbon. Therefore a kind of adjacent matrix of molecular graph was constructed, in which the characteristics of the diagonal elements were expressed with the PEI of the fragments C, CH, CH_2, and CH_3 in molecular graph. The research result shows that there is a good correlation between the eigenvalue of the matrix and the ionization potential for the title compounds: Ip_i=4.756+2.870OMO_i, R=0.9853, s=0.1765, n=446. This new calculation method has only one parameter for calculating ionization potentials of polycyclic aromatic hydrocarbon. The obtained result shows that the topologic molecular method is convenient and reliable.