| 过渡元素卤化物标准生成焓的连接性拓扑研究 |
| The Connectivity Topological Research on Standard Enthalpy of Formation for Transition Element Halide |
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| 摘要: 基于邻接矩阵和成键原子的价环值(Vi),建立2个新连接性指数(0H,1H).它们与33种过渡元素卤化物标准生成始的直线方程为:-△fHmΘ=-38.39+228.08 0H,r=0.9903 -△fHmΘ=127.45+318.50 1H,r=0.9840 与其它指数相比,新指数计算更为准确。结果表明,0H、1H具有良好的结构选择性和性质相关性,可用于预测其它过渡元素卤化物的标准生成焓。 |
| 关键词: 价环值 连接性指数 过渡元素 卤化物 标准生成焓 Kier指数 |
| 基金项目: |
| Abstract: On the basis of adjacency matric and valence environment values(Vi) of bonding atoms, two new connectivity indices (0H and 1H) have been developed for research on the standard enthalpies of formation for 33 transitional element halides in this paper.Their linear regression equations are set up by the least square method: -△fHmΘ=-38.39+228.08 0H,r=0.9903 -△fHmΘ=127.45+318.50 1H,r=0.9840 Compared with other indices, the new indices have a higher calculation accuracy.It is concluded that the indices bear good structure selectivity and property relativity.It can be extended to predict the standard enthalpies of formation of other transitional element halides. |
| Keywords: valence environment value connectivity index transitional element halide standard enthalpy of formation Kier's indices |
| 投稿时间：2000-01-03 修订日期：2000-05-18 |
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| 冯长君.过渡元素卤化物标准生成焓的连接性拓扑研究[J].无机化学学报,2000,16(5):715-721. |
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