| 无机氢化物HxA的酸性与分子拓扑指数的关系 |
| |
| 引用本文： | 余训爽,李爱国,胡琳莉. 无机氢化物HxA的酸性与分子拓扑指数的关系[J]. 三峡大学学报(自然科学版), 2005, 27(6): 559-562 |
| |
| 作者姓名： | 余训爽 李爱国 胡琳莉 |
| |
| 作者单位： | 长江大学,化学与环境工程学院,湖北,荆州,434023 |
| |
| 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^mSn，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pKα1值相关性，相关系数均大于0．9980．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．
|
| 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 |
| 文章编号： | 1672-948X(2005)06-0559-04 |
| 修稿时间： | 2005-09-07 |
Relationship Between Values pKa1 of Inorganic Hydrides and Topological Indexes |
| |
| Yu Xunshuang,Li Aiguo,Hu Linli. Relationship Between Values pKa1 of Inorganic Hydrides and Topological Indexes[J]. Journal of China Three Gorges University(Natural Sciences), 2005, 27(6): 559-562 |
| |
| Authors: | Yu Xunshuang Li Aiguo Hu Linli |
| |
| Abstract: | The likeness topological index T_A and distinction topological index ~mS_T are constructed based on the structural character bonding atom i and its chemical surroundings of inorganic molecule.And the relationship between values pKa_1 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. |
| |
| Keywords: | molecular valence connectivity index inorganic hydride pKa_1 correlativity structure selectivity |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
