摘要
提出了一个新的原子点价δdi,并在分子图的邻接矩阵的基础上,由δdi建构新的连接性指数mXD及其逆指数mXD′。其中0阶、1阶指数(0XD,1XD,0XD′,1XD′)分别与80个单烯烃、39个单炔烃、169个不饱和烃(包括烯烃、炔烃、烯炔)的沸点进行相关,复相关系数依次为0.999 3,0.999 6,0.995 5,均优于著名Kier指数(mΧυ)的回归结果。研究表明,新建的1XD对不饱和链烃具有良好的结构选择性和性质相关性,且计算方法简单,物理意义明确,为准确预测不饱和链烃的沸点提供了简便的方法。
On the basis of adjacency matrix, a novel connectivity indexes of ^mXo and its converse index ^mXo＇ were constructed from an approved new atomic valence δ . The correlation coefficients between ^0XD,^1XD＇,^0X0＇,^1XD＇ and boiling points for 80 alkenes, 39 alkynes and 169 aliphatic unsaturated hydrocarbons were made, which were 0. 999 3, 0. 999 6, 0. 995 5, respectively and better than those of the famous Kier＇s index （^mXv）. The result shows that the new ^1Xo with good structure selectivity, property relativity and clear physical meaning is easy to calculate, which provides an effective method to predict the atiphatic bolting points of the atiphatic unsaturated hydrocarbons.
出处
《石油化工高等学校学报》
EI
CAS
2007年第1期9-12,共4页
Journal of Petrochemical Universities
基金
徐州市科技情报研究计划项目(20058217)
徐州教育学院院长基金项目(2006HX03)
关键词
连接性指数
逆指数
不饱和链烃
沸点
QSPR
Connectivity index＋ Converse index
Aliphatic unsaturated hydrocarbon
Boiling point
QSPR
