SIOC English
有机化学
高级检索

有机化学 ›› 2004, Vol. 24 ›› Issue (1): 93-98. 上一篇    下一篇

研究简报

多阶F指数对碳氢化合物的QSPR研究

王振东a, 杨锋*,a, 黄运平a, 周培疆b, 罗明道c, 屈松生c   

  1. a武汉科技学院环境与化学工程系 武汉 430073;
    b武汉大学环境科学系 武汉 430072;
    c武汉大学化学与分子科学学院 武汉 430072
  • 收稿日期:2002-09-23 修回日期:2003-07-17 接受日期:2003-07-17 发布日期:2022-09-21
  • 基金资助:
    国家自然科学基金(No. 20177018)和湖北省教育厅青年基金(No. 2003B001)资助项目.

QSPR Research on Multi-order F Indices for Hydrocarbons

WANG Zhen-Donga, YANG Feng*,a, HUANG Yun-Pinga, ZHOU Pei-Jiangb, LUO Ming-Daoc, QU Song-Shengc   

  1. aDepartment of Environmental and and Chemical Engineering, Wuhan Institute of Science and Technology, Wuhan 430073;
    bDepartment of Environmental Sciences, Wuhan University, Wuhan 430072;
    cSchool of Chemistry and Molecular Science, Wuhan University, Wuhan 430072
  • Received:2002-09-23 Revised:2003-07-17 Accepted:2003-07-17 Published:2022-09-21
  • Contact: *E-mail: fengy@wist.edu.cn

PDF

111

根据分子中原子与原子的不同邻接情况,重新定义了关联矩阵的矩阵元,并在此基础上定义了矩阵形式的多阶F指数pF.多阶F指数pF考虑了分子中每一顶点原子的特性及顶点原子与其它原子的多种相互作用.采用系列指数pF中的F, 0F′, 1F′和2F′对烷烃、烯烃、烷基苯共144个碳氢化合物的标准生成焓进行相关研究,相关系数均大于0.98,与卤化钛化合物TiXn(n=1～4, X=F, Cl, Br, I)的标准生成焓的相关系数也在0.99以上.

关键词: 关联距阵, 碳氢化合物, 多阶拓扑指数, QSPR

Based on different adjoining method among atoms in molecule, a novel matrix element of incidence matrix was defined and a multi-order index pF (pF′) was put forward. 公式where p stands for the number of bonds from ith to jth bond. pF (pF′) was correlative with every atomic feature, the connectivecases between atoms in molecule. The values of F, 0F′, 1F′ and2F′ were calculated, the linear relationships between F, 0F′, 1F′ or 2F′ and standard formative enthalpies for 144 hydrocarbons including saturated paraffins, unsaturated alkenes and alkylbenzenes were obtained, and the correlation coefficients were larger than 0.98. Also, thecorrelation coefficient between F, 0F′ or 1F′ and standard formative enthalpies for TiXn (n=1～4, X=F, Cl, Br, I) was above 0.99.

Key words: incidence matrix, hydrocarbon, multi-order index, QSPR