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（ΔｆＨｍ）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＋１５４１．９３５１１Ｅ，ｒ＝０．９８０１，－ΔｆＨｍ＝－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、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。
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.\;\;
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
1999年第3期363-370,共8页
Chinese Journal of Inorganic Chemistry
关键词
价电子能级
连接性指数
键能
晶格能
标准生成焓
molecular connectivity index of
valence energy level\ \ \ total bond energy\= lattice energystandard enthalpy of formation\ \ \
p\%K\%a
