摘要
以碳原子的价电子能级值 (εi)为参数 ,建构了自相关拓扑指数 ( tT) ,其中0 T =Σεi,1T =Σ(εi.εj) 0 .5,1T不仅对链烷烃分子呈现良好的结构选择性 ,而且与 85种链烷烃的热力学性质 (p,标准生成焓、标准熵、标准生成自由能 )具有高度相关性 ,P与1T及N(或P3)的复相关系数依次为 0 .995 3,0 .9992 ,0 .992 5。优于文献值 。
The autocorrelation topological index ( t T ) were set up with the valent electronic energy level value ε i , 0 T =Σ ε i , 1 T =Σ( ε i · ε j )\+\{0.5\}, 1 T not only presents the better structural selectivity to alkanes properties molecules, but also to the thermodymic of 85 gaseous alkanes .The bivariate correlation coefficients of P with 1 T and \%N\% (or \%P\% 3) are \{0.995 3,\} 0.999 2,0.992 5 respectively. The predicting results are satisfying.
出处
《南京化工大学学报》
2000年第5期29-33,共5页
Journal of Nanjing University of Chemical Technology(Natural Science Edition)
关键词
价电子能级
自相关拓扑指数
链烷烃
热力学
valent electronic energy level value\ autocorrelation topological index\ \ \ alkane\ \ \ thermodynamic properties
