摘要
对饱和直链烷烃分子间相互作用影响因素进行了分析,认为烷烃分子之间和分子内的氢原子之间的相互作用更强,由此提出了一个新的拓扑指数--拓扑指数M,并给出了M的计算方法.用此拓扑指数对C2～C8的39种饱和烷烃的结构选择性进行了讨论,对其常压沸点、常沸点汽化热进行了关联,关联结果非常良好,具有很好的预测能力.
It is believed that hydrogen atoms are more important to reciprocity in and between alkane＇s molecules than carbon atoms, and a new topological index M and its calculation means are put forward in this paper. Structure selectivity of 39 alkanes from C2 to C8 is discussed and their boiling point and evaporation heat are related with the topological index M, which helps to the forecast the boiling point and evaporation heat with M.
基金
安徽工程科技学院青年科研基金资助项目(2003yq006)
关键词
拓扑指数
沸点
汽化热
相关性
topological index
boiling point
evaporation heat
relativity
