摘要
采用G98W程序包中的AM1方法对135个多氯代二苯并呋喃(PCDFs)分子和二苯并呋喃进行了优化计算,作业命令为#p Aml opt freq scf(conver=9),以计算所得的分子轨道能量、碳原子电荷作为PCDFs 分子结构描述符,运用多元线性回归技术建立了PCDFs 的logK_(ow)与分子轨道能量、碳原子电荷的四元线性方程,相关系数为0.9306,标准偏差为0.1849,经修正的Jackknife 法检验该模型的稳健性好,并对未有实验数据的85个PCDFs 的logK_(ow)进行预测。
The geometrical optimization on 135 polychlorinated dibenzofurans(PCDFs)and dibenzofuran with Aml methodincluded in G98W package have been performed,job control is #p Aml opt freq scf(conver=9).The calculated molecularorbital energies and mulliken atomic charge of carbon atoms are used as the structural descriptors for PCDFs,the quantita-tive equation between the logK_(ow) and the structural descriptors has been established with multiple linear regression method.The multiple regression coefficient is 0.9306,and the standard deviation is 0.1849.he robustness of the model is verifiedto be excellent with modified Jackknife method,the log K_(ow) of 85 PCDFs without experimental value were predicted with themodel.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2004年第2期263-268,共6页
Computers and Applied Chemistry
