用量子化学方法预测PCDFs的Ah受体结合能力(2):变量的灰色关联分析  

Predicting Ah Receptor Binding Data of PCDFs Using Quantum Chemical Method(2): Grey Relationship Analysis of Invariables

作　　者：黄俊[1] 余刚[1] 王溢磊[2] 吴国是[2] 

机构地区：[1]清华大学环境科学与工程系,北京100084 [2]清华大学化学系,北京100084

出　　处：《南京理工大学学报》2004年第1期62-66,共5页Journal of Nanjing University of Science and Technology

基　　金：国家重点基础研究专项经费资助项目(G1999045711);清华大学环境科学与工程研究院"985"基金

摘　　要：为进一步阐明PCDFs的芳烃(Ah)受体结合能力与分子结构之间的关系,引入灰色关联分析方法,计算出作为描述符的12种结构一性质参数及一种衍生参数对于Ah受体结合能力的影响程度排序,并结合变量的物理意义进行分析。结果表明,最具影响的3种参数依次为分子最低未占据轨道能(E_(lumo))、亲电超离域度之和(S^E_r)、分子平均极化率(α),这说明PCDFs分子的得电子能力和分子平均极化率对其Ah受体结合能力的影响最大。随着氯原子取代数目的增大,E_(lumo)和S^E_r值变小,分子易得电子而被还原;而α值增大则意味着PCDFs分子与受体间色散力的增强,这2种因素促使Ah受体结合能力呈增大趋势。To elucidate the relationship between the Ah receptor binding affinity and molecular structures of PCDFs, grey relationship analysis approach was introduced. The magnitudes of twelve quantum chemical parameters as well as a derived parameter is calculated from the view of their effects on the Ah receptor binding affinity. The physical meanings of variables were considered for the result analysis. Three parameters of largest magnitudes were obtained, namely, the energy of lowest unoccupied molecular orbit(E_(lumo)), the electrophilic superdelocalizability (S_r^E) and the average molecular polarizability(α). It means the potential of electron reception has the most important effect on the Ah receptor binding affinity. With the increase of chlorine atom number in the molecular, E_(lumo) and S_r^E decreases, whic means the molecular becomes more intensive to get electron and to be reduced. At the same time, α increases, which means the molecular has larger affinity for electrons and stronger force on the receptor. Those factors caused the increasing trend of Ah receptor binding affinity.

关 键 词：多氯联苯并对呋喃 量子化学 灰色理论 灰色关联度分析 

分 类 号：X131[环境科学与工程—环境科学] O641.121[理学—物理化学]