一种新的分子拓扑指数及其在QSPR/QSAR研究中的应用

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.

Application of a Novel Molecular Topological Index in QSPR/QSAR

Based on the introduction of quantum numbers and bonding parameters,a novel molecular topological index ~(m)A~(Y)was suggested.The novel molecular topological index was recommendedrelating 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.~(m)A~(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.