无机物晶格能及其它理化性质的定量构效关系研究

Studies on the Relationships Between the Quantitative Structure and Physico-Chemical Propetries for the Inorganic Compounds

基于邻接矩阵和原子或离子的极化力参数 ( gi)建立新的连接性指数 ( m G) ,其中0 G、1G的定义式为 :0 G=Σ( gi) 0 .5、1G=Σ( gi· gj) 0 .5。涉及 1 4种阴离子 (如 X- 、O2 - 、S2 - 、Se2 - 、Te2 - 、PO3- 4、Si O4 - 4、N3- 等 )的 1 92种无机物晶格能与 0 G、1G的线性回归方程为U =- 38 1 .1 1 + 31 0 .2 0 1G + 35 4 .45 0 G,R =0 .9975其估算值与实验值基本吻合。1G不仅计算简单 ,对无机分子结构差异具有很强的区分能力 ,而且与碱金属卤化物的理化性质 (如晶格能、熔点、磁化率、M- X键长、反应微分截面等 )

A novel connectivity topolo g ical index ( m G ) based on the adjacency matrix and atomic or ionic parameter ( g i) of polarizing force is derived in this paper. 0 G and 1 G are defined as: 0 G =Σ( g i) 0.5 and 1 G =Σ( g i· g j) 0.5 , where g i is equal to (1+ m 2 i)·[ x pi /(n i·n -1 i)] 1/2 , and m i, n i and x pi are oxidition number, principal quantum number of s valence electron, Pauling's electronegativity for atom i in proper order, respectively. It can be expressed as following equation for the change rule of the lattice ener g ies (U) for 192 inorganic compounds (involve negative ions such as F -,Cl -,Br -,I -,O 2- ,S 2- ,Se 2- ,Te 2- ,PO 3- 4,SiO 4- 4,CO 2- 4,VO 3- 4,MoO 2- 4,Al 2O 2- 4 and so on): U=-381.11+310.20 1G +354.45 0G R=0.9975The results show that there is a good agreement between the lattice energy values estimated by above expression and the experimental values for the investigated inorganic compounds. The first order index ( 1 G ), which is easy to be calculated and has good discrimination for inorganic molecules, is highly correlated with the selected physico chemical properties (such as lattice energy, melting point, magnetic susceptibility, bond length, veaction differential section and so on) of alkali metal halides.