应用分子结构信息计算芳烃密度的方法

A method for calculating the denmsity of aromatic hydrocarbon from the information of molecular structure

根据分子结构的特点 ,用染色矩阵和距离矩阵表征分子中基团的特性和连接性 ,通过对芳烃的密度与分子结构进行关联 ,发展一种直接根据分子结构信息计算有机化合物芳烃密度的方法。对 15 9种烷基苯、烷基萘和烷基联苯的计算结果表明 ,密度的计算值接近实验值 ,平均误差 0 45 6 %。

Based on the characteristics of molecular structure,the distance matrix and dyeing matrix have been used to characterize the connectivity and property of the group in the molecules,and a method for calculating the density of aromatic hydrocarbons is developed by means of correlation of the density of aromatic hydrocarbon with molecular structure in the paper.The calculated results show that the predicted values of density of aromatic hydrocarbons agreed with the experimental data satisfactorily,the mean relative deviation is 0.675% for 212 aromatic hydrocarbons (including alkyl benzenes,alkyl naphthalenes and diphenylalkanes).