一个新的分子拓扑指数

通过将键参数和量子数引入原子点价,重新定义原子点价δiY,认为分子中某一原子的δiY与该原子的杨氏电负性力标、价电子数、成键电子数及最外层主量子数有关.由此提出新的分子拓扑指数mXY.并用一级指数1XY与饱和烷烃的沸点、液体热容、气体热容、蒸发热、临界温度、临界压力,卤代苯的辛醇/水分配系数,烷氧氯硅烷的气相色谱保留指数、含氮杂环化合物的毒性,碱金属卤化物的晶格焓与F心能带,卤化锡的119Sn Mossbauer等性质/活性进行相关关系的研究.结果表明,1XY与有机物和无机物的性质/活性间具有广泛良好的相关性.

Application of a Novel Moledular Topological Index

Based on the introduction of bonding parameters and quantum numbers, an approved atomic valence named δiY was suggested, and a novel molecular topological index mXY was put forward. The approved atomic valence δiY was recommended relating to such atomic properties as Yang’s electronegative force gauge Yi, electron number of valence shell Zi, number of bonding electrons bi and the main quantum number of valence shell ni. The first order index 1XY 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 physicochemical properties, as boil point, heat capacity of liquids, heat capacity of vapors, heats of vaporization, critical temperature and critical pressure, of alkanes, the hydrophobicity parameter of phenyl halides, retention index of gas chromatograph of alkoxyl silicon chlorides, the toxicity of heterocyclic nitrogen-containing compounds, the lattice enthalpy of alkaline halides F bands energy of alkaline halides, and 119Sn Mossbauer shift of tin halides. The results suggested that the proposed index with fairly high and extensive correlation ability could be a useful parameter in QSPR and QSAR research.