碱土金属卤化物理化性质QSPR的研究

QSPR Research on Physicochemical Properties of Alkali Earth Metal Halides

关键词:  碱土金属  卤化物  物理化学性质  拓扑指数

Key words:  alkali earth metal  halide  physicochemical property  topology index

摘要:

根据无机物成键原子的结构特征,提出用新的方法:W_i^S=(m_iz_i+z_iE_i)/2n_in_j来计算无机分子中原子特征值W_i^S,构建新的拓扑指数^mS。用⁰S、¹S作为分子结构特征描述符,通过Statistica 5.0软件进行多元线性回归,按照标准偏差取最小,相关系数取最大的原则,建立碱土金属卤化物的物理化学性质P_i与分子结构描述符(⁰S、¹S)之间的定量相关方程,并对相关关系进行显著性检验。结果表明,新的拓扑指数对分子结构选择区分性高,具有比较高的相关性和精度,并且计算简便,物理意义明确,建立的各种方程得出的各种物理化学性质预测值与实验值之间能很好地吻合,比其他文献方法更具有广泛性。

Abstract:

According to the structural feature bonding atom i and located chemical environment that have defined valence delta of atom i recently W_i^S(W_i^S=(m_iz_i+z_iE_i)/2n_in_j),with which based on valence connection matrix have been founded a novel molecular connectivity index ^mS.⁰S and ¹S are described as symbol of molecule structural feature,it carry out multivariate linear regression in Statistica5.0 softwares,it is principl of minimum to take for standard deviation and biggest to take for correlation coefficient,we have established correlativity between physicochemical properties of alkali earth metal halides and ⁰S,¹S.The result shows:the new topological index is high distinguishing to the molecular structure,the physics meaning is clear,simple and convenient to calculate,which can be well various identical between kinds of physicochemical property predicted values and experimental value,has more extensive than the other existing documenation.