摘要
通过对杂原子染色给出每个非氢原子的序数 (fi) ,它对分子中非氢原子实现唯一性表征 .基于邻接矩阵和fi建立新的连接性指数 (mF) ,其中 1F对烷烃及其衍生物具有良好的结构选择性 ,拟合 42种烷基衍生物的标准生成焓(ΔfHθm)与 1F的直线与曲线方程为 :-ΔfHθm=- 131.98+10 1.76 1F ,r=0 .9884,-ΔfHθm=- 2 4.5 5 +2 7.34 1F1.75,r=0 .995 6 .相关性明显优于文献报道的研究结果 (其r为 0 .2 930 ) .
Atomic ordinal number (f(i)), which is coloured for non-carbon atom in, molecular topological graph, appears solity for every non-hydrogen atom in molecule. A novel connectivity index ((m) F) based on the adjacency matric and f(i) is proposed in this paper. F-1 among F-m has excellent selectivity for alkanes and its derivatives. Satisfactory linear and curve equations between F-1 and - Delta(f)H(m)(theta) of 42 alkyl derivatives (such as F, Cl, Br, I, OH, NH2, and SH) are developed as follows: - Delta(f)H(m)(theta) = - 131.98 + 101.76 F-1, r = 0.9884; - Delta(f)H(m)(theta) = - 24.55 + 27.34 F-1(1.75), r = 0.9956. Their correlativities are all even more ideal than that in the reported literature which r is equal to 0.2930.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
2002年第3期206-211,共6页
Chinese Journal of Organic Chemistry
基金
徐州师范大学校重点资助项目
关键词
原子序数
连接性指数
烷基衍生物
标准生成焓
定量构效关系
atomic ordinal number
coloured coefficient
connectivity index
alkyl derivative
standard enthalpy of formation
quantitative structure-property relationship
