多氯代二苯并呋喃光解半衰期与其结构的关系研究  

Study on the relationship between the structure and photolysis half-lives of PCDFs

作　　者：秦正龙[1] 高礼久[1] 

机构地区：[1]徐州师范大学化学化工学院,江苏徐州221116

出　　处：《化学工程师》2008年第9期8-10,共3页Chemical Engineer

基　　金：江苏省自然科学基金资助项目(No.05KJD150221);徐州师范大学自然科学基金资助项目(06XLA08)

摘　　要：采用G98W程序中的PM3方法对42个多氯代二苯并呋喃(PCDFs)进行了优化计算,以计算得到的分子轨道能、碳原子电荷以及原子距离指数、定位基指数作为PCDFs的分子结构描述符。运用多元线性回归技术建立了PCDFs在云杉针叶表面的光解半衰期与其分子结构描述符之间的6元线性方程,并用Jackknife方法对模型的稳健性进行了检验。结果表明,所建模型相关性高,稳定性好,预测能力强。The geometrical optimization on 42 polychlorinated dibenzofurans （PCDFs） have been performed with the PM3 method included in G98W package. The calculated molecular orbital energies, mulliken atomic charges of carbon atoms and atom distance index, orientating group index are used as the structural descriptors for PCDFs. The quantitative equation between the photolysis half- lives and the structural descriptors of PCDFs has been established with the multiple linear regression method. A modified Jackknife＇s test is performed to validate the model robustness. It has been demonstrated that the model has good stability and predictability.

关 键 词：多氯代二苯并呋喃 分子结构 光解半衰期 

分 类 号：O625.2[理学—有机化学]