拓扑-量子方法对单取代烷烃折光率的定量研究  

QSPR Study on the Refractive Index of Substituted Alkanes by Topological-quantum Method

作　　者：高硕[1] 

机构地区：[1]中南大学化学化工学院,湖南长沙410083

出　　处：《湖南科技大学学报（自然科学版）》2008年第1期97-100,共4页Journal of Hunan University of Science And Technology：Natural Science Edition

基　　金：湖南省自然科学基金资助项目(06JJ2002)

摘　　要：从影响分子折光率的结构因素出发,提出了一个6参数QSPR模型,该模型对203个单取代烷烃RX(X=SH、OH、NH2、Cl、Br和I)分子折光率的预测误差仅为0.008 3.此外,对所得到的模型进行了合理的解释.该模型所采用的参数是由拓扑-量子矩阵方法提取的,兼有拓扑指数计算速度快的长处和量子化学参数物理意义明确的优点,为理解分子结构-折光率之间的关系提供了一个新的视野和思路.表1,参10.A six-descriptor QSPR model was developed based on the comprehension of the specific structural features affecting the refractive indices of the compounds to predict the refractive indices of 203 monosubstituted alkanes RX （X=SH, OH, NH2, CI, Br, and I）. The QSPR model has a good accuracy and its prediction error is only 0.0083. Furthermore, the physical meaning of the obtained model was rationally interpreted. The present descriptors obtained by the topological-quantum method have the merits of topological index （i.e. facile and rapid calculation of the descriptors） and the advantages of quantum descriptors （i.e. explicitly physical meaning of the parameters）. Thus the present paper provided an insight on the molecular structure-refractive index relationship.

关 键 词：结构参数 拓扑-量子矩阵 折光率 单取代烷烃 

分 类 号：O641[理学—物理化学]