无机氢化物酸性的拓扑研究  

Topological Research on the Acidity of Inorganic Hydrides

作　　者：沐来龙[1] 冯长君[1] 何红梅[2] 

机构地区：[1]徐州师范大学化学系,徐州221116 [2]徐州工业职业技术学院,徐州221006

出　　处：《武汉理工大学学报》2006年第1期119-122,共4页Journal of Wuhan University of Technology

基　　金：江苏省高校自然科学基金(04KJD150195)

摘　　要：定义了原子的电负性点价iδ(iδ=iχ/r2i)和价电子平均能量点价δi′(δi′=E0i.5/r2i),并在连接矩阵的基础上,由电负性点价iδ和价电子能量点价δi′构建的分子电负性拓扑指数mD和价电子平均能量拓扑指数mE。用其1阶指数1D1、E与13种无机氢化物的pKa1值关联,得到二元相关模型:pKa1=-17.654-3.9931D+3.4001E(R=0.998 8,s=1.05),相关性优于目前文献的研究结果,为优级模型。该模型经交叉验证具有良好的稳定性。结果表明1D1、E能精确地预测无机氢化物的酸性。Atomic electronegative point value δi（δi=χi/ri^2） and valence electron average energy point value δ′i（δ′i=Ei^0.5/ri^2） were defined. On the basis of adjacency matrix and δi, δ′i molecular dectronegative topological index （^mD） and valence electron average topological index （^mE） were developed. Among them, the ^1D,^1E had good eorrelativity for pKal of 13 inorganic hydrides： pKal = - 17. 654 - 3. 9931D ＋ 3. 4001E（R = 0. 998 8, s = 1.05 ）, the eorrelativity was better than the results of literatures; the model was an excellent excellent. The results of across-validating using the leave-one-out method showed that the model had a good stability. All these results showed that the ^1D ,^1E can accuratdy predict the acidity of inorganic hydrides.

关 键 词：无机氢化物 酸性 拓扑指数 

分 类 号：O611.61[理学—无机化学]