摘要
本文计算了七对顺、反异构体的广义a_N指数,结果表明,广义a_N指数不仅能很好地区分碳氢亿合物的顺、反异构体,而且与其物理性质(沸点、密度、折光率、分子折射度等)有良好的单变量线性相关关系,解决了拓扑指数不能区分顺、反异构体的困难。本文还计算了庚烷、辛烷系列的广义a_N指数,并比较了多种拓扑指数与辛烷值的相关分析结果。
The general a_N index (GAI) was used to characterize the cis, trans isomers of hydrocarbons. The best one-variable equations were obtained with GAI for several physicochemical properties of seven pairs of olefin cis, trans isomers. The linear correlation coefficients are in the range of 0.975 to 0.997. GAI was also compared with the other five topological indices, Randic connectivity index x, Wiener number W, Hosoya index Z, the average distance sum connectivity J proposed by Balahan and a_x index introduced by Yang, in correlting with the octane number (MON) of heptanes and octanes.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1992年第1期22-26,共5页
Acta Chimica Sinica
