电性指数、电性连接性指数及其应用  

ELECTRIC INDEX, ELECTRIC CONNECTIVITY INDEX AND ITS APPLICATIONS

作　　者：冯长君[1] 

机构地区：[1]徐州教育学院化学系,徐州221006

出　　处：《无机化学学报》1999年第6期835-839,共5页Chinese Journal of Inorganic Chemistry

摘　　要：自Ｗｉｅｎｅｒ［１］以来，拓扑指数法在有机物的构效关系研究中得到广泛应用［２］。近年来，该法才被引入无机体系，取得颇有意义的研究成果［３，４］。本文首先参考Ｋｉｅｒ等人［５］的点价（δｖｉ）的定义，提出表征化合态原子结构特点的电性指数（ｆｉ），用于５１ 种金属离子水合热及４６ 种金属氢氧化物溶解度的估算，优于文献方法［６］。然后由ｆｉ 建构无机分子的电性连接性指数（ｍ Ｆ），其１Ｆ与２０ 种碱金属卤化物晶格能的相关性优于他人的研究成果［７，８］。用０Ｆ、１Ｆ与４７ 种金属卤化物、氧化物晶格能关联，复相关系数为０．９９８５，估算结果优于相应的理论值［９］。用该方程给出９种复杂晶体晶格能的预测值。In this paper the electric index ( f i) of combined atom is defined as f i= m 2 i· x pi ·( n * i) -0.5 . f i has defineated the primary factors to affect hydrated heat of metal ion (Δ H h) and solubility of metal hydroxide (p K m). Their relation formulas are set up by least square method: -Δ H h=260.31+ 519.31 f i, n′=51, r=0.9693; p K m=0.0285+1.1358 f i, n′=46, r=0.9642. The calculated values of p K m are better than the documental method. The electric connectivity index ( m F ) is built up with f i, and among them the formulas of zero, first order index are defined as 0 F =Σ( f i) 0.5 , 1 F = Σ( f i· f j) 0.5 respectively. 0 F and 1 F have highly correlativity for lattice energies ( U ) of inorganic compounds. Their linear regression equations are proposed as follows: (1) for 47 inorganic compounds, U =-228.41+407.62 0 F +169.38 1 F , R =0.9985; (2) for 34 main group compounds, U =-420.39+507.72 0 F +144.96 1 F , R =0.9992; (3) for 13 transitional element halides, U = 573.80 -119.97 0 F +458.58 1 F , R =0.9984. The predicting values by 0 F and 1 F basically tally with the experiment values, and are even more ideal than the theoretical values of document.

关 键 词：电性指数 电性连接性指数 水合热 溶解质 晶格能 

分 类 号：O641[理学—物理化学]