无机氢化物H_xA的酸性与分子拓扑指数的关系  

Relationship Between Values pKa_1 of Inorganic Hydrides and Topological Indexes

作　　者：余训爽[1] 李爱国[1] 胡琳莉[1] 

机构地区：[1]长江大学化学与环境工程学院,湖北荆州434023

出　　处：《三峡大学学报（自然科学版）》2005年第6期559-562,共4页Journal of China Three Gorges University：Natural Sciences

摘　　要：根据分子中成键原子i的结构特征和所处的化学环境,构建了相似性分子价连接性拓扑指数TA和差异性分子价连接性拓扑指数mST.研究了两种新的分子连接性拓扑指数与P区无机氢化物的pKa1值相关性,相关系数均大于0.998 0.新模型物理意义明确,计算简便,新的拓扑指数对于无机———P区氢化物的结构选择性呈现唯一性表征,而且与其酸性强度具有高度相关性,预测值与实验值高度吻合.The likeness topological index TA and distinction topological index ＂ST are constructed based on the structural character bonding atom i and its chemical surroundings of inorganic molecule. And the relationship between values pKα1 of inorganic hydride and two new molecular valence connectivity indexes are studied. The result shows that the related coefficient is all above 0. 998 0. It has been demonstrated that the model possesses the davantages of easy calculation and clear physical significance. The structure selectivity of topological index achieves its own, Therefore the calculation results are satisfactory.

关 键 词：分子价连接性拓扑指数 无机氢化物 pKα1 相关性 结构选择性 

分 类 号：O613.2[理学—无机化学]