价电子能级连接性指数及其应用

价电子能级连接性指数( ^fE)被定义为： ^fE=Σ(m_i·m_j…)^-0.5，m为价电子能级值。其中0、1阶指数公式分别为： ⁰E=Σ(m_i)^-0.5、 ¹E=Σ(m_i·m_j)^-0.5。 ⁰E、 ¹E与化合物的总键能(ΔE)、晶格能(U)、标准生成焓(Δ_fH^?_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，-Δ_fH^?_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。

A MOLECULAR CONNECTIVITY INDEX OF VALENCE ENERGY LEVEL AND ITS APPLICATIONS

In this paper the molecular connectivity index of valence energy level is defined as \ f\%E\%=(\%m\%\-i\%m\%\-j)\ \{-0.5\}, and \%m\% is an energy level value of valence electron in atom. Among them the formulas of zero, first topological index are \ 0\%E\%=(\%m\%\-i)\ \{-0.5\}, \ 1\%E\%=(\%m\%\-i\%m\%\-j)\ \{-0.5\} respectively. \ 0\%E\% and \ 1\%E\% have highly correlativity for total bond energies, lattice energies, standard enthalpies of formation of the compounds and pKa of the nonmetal hydrides. Their linear regression equations are proposed as follow:\%E\%=-48.0095 1402.9463\ 1\%E\%,\%r\%=0.9474, \%U\%=-328.0770 1541.9351\ 1\%E\%, \%r\%=\{0.9801\},-fH\%\-m=-266.9299 1324.6461\ 1\%E\%, \%r\%=0.9509, p\%K\%a=-20.9723 28. 1756\ 1\%E\%, \%r\%=\{0.98884,\} p\%K\%a=-14.6102-7.835\ 0\%E\% 40.6461\ 1\%E\%, \%R\%=0.9933. \%m\% and \ f\%E\% have been demonstrated that the method possesses the advantage of easy computation and clear physical significance. The predicting results by \ 0\%E\% and \ 1\%E\% are also satisfactory.