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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。
135 polychlorinated dibenzofurans (PCDFs) molecules and dibenzofuran were optimized using the AM1 method in the G98W package with the job command #p Aml opt freq scf (conver = 9), calculated as Molecular orbital energy and carbon atom charge as the descriptors of molecular structure of PCDFs, a quaternary linear equation of logK ow and molecular orbital energies and carbon atom charges of PCDFs was established by multivariate linear regression with a correlation coefficient of 0.9306 with a standard deviation of 0.1849. The modified Jackknife method has good robustness of the model and predicts the logK ow of 85 PCDFs without experimental data.