作　　者： ; (周瑜芬）; (乐长高）;

机构地区： 东华理工大学化学生物与材料科学学院应用化学系

出　　处： 《科技通报》 2004年第6期491-496,共6页

摘　　要： 采用G98W程序包中的PM3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#pPM3optfreqscf(conver=9),以计算所得的碳、氧原子电荷作为PCDFs分子结构描述符,运用多元线性回归技术建立了对PCDFs的lgKow与原子电荷的七元方程,最优复相关系数为0.9459,相应的标准偏差为0.1897,经检验该模型的稳健性好,并对未有实验数据的85个PCDFs的lgKow进行预测. The geometrical optimization on 135 polychlorinated dibenzofurans (PCDFs) and dibenzofuran have been performed with PM3 method included in G98W package. Job control is #p PM3 opt freq scf(conver=9). The calculated mulliken atomic charges of carbon atoms and oxygen atom are used as the structural descriptors of PCDFs molecules. The quantitative equation between the lgK_(ow) and the structural descriptors of PCDFs have been established with multiple linear regression method. The best multiple regression coefficient is 0.9459, the correspondent standard deviation is 0.1897. The robustness of the model is verified to be excellent, and the lgK_(ow) of 85 PCDFs without experimental values were predicted with the model.

关 键 词： 物理化学 多氯代二苯并呋喃 正辛醇 水分配系数 原子电荷 定量结构 性质关系

领　　域： [理学] [理学]