Research on the standard enthalpies of formation of alkyl derivatives based on molecular connectivity index of atomic ordinal number

被引:0
|
作者
Feng, CJ [1 ]
Chen, Y
Li, MJ
机构
[1] Xuzhou Normal Univ, Dept Chem, Xuzhou 221009, Peoples R China
[2] Xuzhou Educ Coll, Dept Chem, Xuzhou 221006, Peoples R China
关键词
atomic ordinal number; coloured coefficient; connectivity index; alkyl derivative; standard enthalpy of formation; quantitative structure-property relationship;
D O I
暂无
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
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.
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页码:206 / 211
页数:6
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