Application of a novel moledular topological index

Based on the introduction, of bonding parameters and quantum numbers, an approved atomic valence named delta(i)(Y) was suggested, and a novel molecular topological index X-m(Y) was put forward. The approved atomic valence delta(i)(Y) was recommended relating to such atomic properties as Yang's electronegative force gauge Y-i, electron number of valence shell Z(i), number of bonding electrons b(i) and the main quantum number of valence shell n(i). The first order index X-1(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 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 Sn-199 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.