【摘要】 采用Chemoffice 8.0中的MOPAC2-AM1算法对107个PCDE的13种量子化学参数和苯环上的取代基个数进行计算,并将计算得到的结构参数作为描述符引入定量结构-性质的相关(QSAR)研究,运用多元逐步回归法建立了PCDEs的多元回归方程,相关系数均大于0.98,其计算值与试验值较吻合;同时,对部分无实验数据的PCDEs进行预测.更多还原

【Abstract】 Thirteen quantum chemical parameters of a hundred and seven PCDE as well as the number of substituents on the benzene ring were calculated by using the MOPAC-AM1 algorithm in Chemoffice 8.0.As a descriptor,the calculated parameters were quoted into the study of quantitative structure activity relationship(QSAR) and the multiple regression equation of PCDE was established via the multiple regression method.The correlation coefficients are all larger than 0.98 and these calculated values are in a good agreement with that of the experimental ones.At the same time the prediction has been done on a part of the PCDE without experimental data.更多还原