价电子轨道能量拓扑指数^mV及其应用  

Topological Index m V of Valence Electron Orbit Energy and Its Application

作　　者：徐士友[1] 彭贞[1] 

机构地区：[1]巢湖学院化学系,安徽巢湖238000

出　　处：《南京理工大学学报》2005年第1期66-69,共4页Journal of Nanjing University of Science and Technology

基　　金：安徽省教育厅自然科学研究资助项目(2003kj277)

摘　　要：利用价电子轨道能量Ei和价电子层数ni,构建了新的原子点价δi,由点价δi构建连接性拓扑指数mV。用mV的 0、1阶指数分别与 20种碱金属卤化物的晶格能、生成焓和水化能,16种碱金属卤化物的熔点、磁化率、键长进行关联,拟合的回归方程的相关系数r(复相关系数R)分别为 0 996 0(0 996 2)、0. 982 2(0. 982 4)、0 .978 7(0 .978 7)、0. 952 6、-0. 990 9和-0. 993 3。结果表明,mV与无机物一些性质 /活性间具有广泛良好的相关性。Using the valence electron orbit energy (E i) and number of valence electron shell (n i), a new connectivity topological index (mV) was proposed from δ i. The 0 and 1 order indexes of mV were correlated with lattice energy, enthalpy of formation and hydrated energy of 20 kinds of alkali halides, and with melting point, magnetic susceptibility and bond length of 16 kinds of alkali halides. Some regression euqations were suggested, their related coefficient r(re-related coefficient R) different is 0 996 0 (0 996 2), 0 982 2 (0 982 4), 0 978 7 (0 978 7), 0 952 6, -0 990 9 and -0 993 3. The results show that the proposed indexes with fairly high and extensive correlation ability are useful parameters in QSPR and QSAR research of inorganic compounds.

关 键 词：价电子轨道能量 拓扑指数 相关性 晶格能 生成焓 离子水化能 磁化率 

分 类 号：O658[理学—分析化学]