价电子密度连接性指数及其应用

A Connectivity Index of Valence Electron Density and Its Applications

价电子密度连接性指数 (mD)被定义为 :mD=∑(δdi·δdj·… ) 0 5,δdi为成键原子i的价电子密度。其中0 D、1 D对无机物呈现良好的结构选择性 ,并与其理化性质 (Pj,如总键能、标准生成焓、晶格能及氢化物的酸性 )具有优良的相关性。建立的 1 6个回归方程都是良好模型 ,其估算结果较好。mD的物理意义明确 ,计算简便。

A connectivity index ( mD) of valence electron density is defined as: mD=∑(δ d i·δ d j·…) 0 5 and δ d i is valence electron density of bonding atom i.  0D and 1D among  mD have good structural selectivity and high correlativity for inorganic compounds,and with its properties (P j, such as the total bond energy,the standard enthalpy of formation,lattice energy and the acidity of hydride).The 16 regression equations of P j, 0D and 1D are set up,and all properties are well modelled.The estimated results by the models are approximate or superior to those by methods in reference.Furthermore,the index has exact physical meaning and is easy to calculate.