| 价电子能级连接性指数及其应用 |
| A MOLECULAR CONNECTIVITY INDEX OF VALENCE ENERGY LEVEL AND ITS APPLICATIONS |
|
| 摘要: 价电子能级连接性指数( fE)被定义为： fE=Σ(mi·mj…)-0.5，m为价电子能级值。其中0、1阶指数公式分别为： 0E=Σ(mi)-0.5、 1E=Σ(mi·mj)-0.5。 0E、 1E与化合物的总键能(ΔE)、晶格能(U)、标准生成焓(ΔfH?m)以及非金属氢化物的pKa呈现高度相关性。它们的线性回归方程为：ΔE=-48.0095+1402.94631E，r=0.9474, U=-328.0770+1541.9351 1E, r=0.9801，-ΔfH?m=-266.9299+1324.6461 1E, r=0.9509, pKa=-20.9723+28.1756 1E, r=0.98884, pKa=-14.6102-7.835 0E+40.6461 1E, R=0.9933。m、fE具有物理意义明确、计算方法简单等优点，而且预测结果令人满意。 |
| 关键词: 价电子能级连接性指数 总键能 晶格能 标准生成焓 pKa |
| 基金项目: |
| Abstract: In this paper the molecular connectivity index of valence energy level is defined as fE=Σ(mi·mj…)-0.5, and m is an energy level value of valence electron in atom. Among them the formulas of zero, first topological index are 0E=Σ(mi)-0.5, 1E=Σ(mi·mj)-0.5 respectively. 0E and 1E have highly correlativity for total bond energies, lattice energies, standard enthalpies of formation of the compounds and pKa of the non-metal hydrides. Their linear regression equations are proposed as follow:ΔE=-48.0095+1402.94631E，r=0.9474, U=-328.0770+1541.93511E, r=0.9801，-ΔfH?m=-266.9299+1324.64611E, r=0.9509, pKa=-20.9723+28.17561E, r=0.98884, pKa=-14.6102-7.8350E+40.64611E, R=0.9933. m and fE have been demonstrated that the method possesses the advantage of easy computation and clear physical significance. The predicting results by 0E and 1E are also satisfactory. |
| Keywords: molecular connectivity index of valence energy level total bond energy lattice energy standard enthalpy of formation pKa |
| |
| 摘要点击次数: 9234 |
| 全文下载次数: 2945 |
| 冯长君.价电子能级连接性指数及其应用[J].无机化学学报,1999,15(3):363-370. |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| Support information: |
|
|
|
|
|
|
