一种新的分子拓扑指数及其在QSPR/QSAR研究中的应用  

Application of a Novel Molecular Topological Index in QSPR/QSAR

作　　者：蒋玉仁[1] 李勃[1] 

机构地区：[1]中南大学化学化工学院,湖南长沙410083

出　　处：《化学研究》2006年第4期1-5,共5页Chemical Research

基　　金：国家自然科学基金(59904006)资助项目

摘　　要：通过引入量子数、键参数,认为分子的性质与其中各原子的电负性、价电子数、成键电子数、价层主量子数及各化学键的键长有关,提出了一种新的分子拓扑指数mAY.采用该拓扑指数对饱和烷烃、烷基苯、烷氧氯硅烷、卤代苯、含氮杂环化合物、碱金属卤化物及卤化锡的性质/活性进行了相关关系的研究.结果表明,mAY与有机物和无机物的性质/活性间具有良好的相关性.Based on the introduction of quantum numbers and bonding parameters, a novel molecular topological index ^mA^Y was suggested. The novel molecular topological index was recommended relating to such atomic properties as electronegativity, electron number of valence shell, number of bonding electrons, the main quantum number of valence shell and bond length,^mA^Y was utilized to study quantitatively the structure-property or structure-activity relationship of organic and inorganic compounds. The index was correlated with the selected properties or activities of alkanes, alkyl benzenes, alkoxyl silicon chlorides, phenyl halides, heterocyclic nitrogen-containing compounds, alkaline halides and tin halides. The results showed that the proposed index with fairly high and extensive correlation ability could be a useful parameter in QSPR and QSAR research.

关 键 词：分子拓扑指数 结构-性质关系 结构-活性关系 量子数 键参数 

分 类 号：O641.1[理学—物理化学]