AN ATOM-BOND CONNECTIVITY INDEX : MODELLING THE ENTHALPY OF FORMATION OF ALKANES-猫眼课题宝

DOI：

发表时间：

1998-10

期刊：

Indian journal of chemistry. Sect. A: Inorganic, physical, theoretical & analytical

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其他

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作者：

Ernesto Estrada;Luis A. Torres;L. Rodríguez;I. Gutman

提出了原子键连通性指数（ABC），这是一种基于分子中原子和键之间的连通性的新型图论不变量。该结构描述符是根据顶点和边度计算的，但与 Randic ABC 的原始连接指数相反，它不反映分子的分支程度。 ABC 用于描述烷烃的形成热，产生了良好的定量结构-性质关系（QSPR）模型（r = 0.9970）。该模型的解释方式是回归方程的截距和斜率具有物理意义

The atom-bond connectivity index (ABC), a novel graph theoretical invariant, based on the connectivity between atoms and bonds in a molecule, is proposed. This structure-descriptor is computed from the vertex and edge degrees, but in contrast to the original connectivity index of Randic ABC does not reflect the extent of branching of the molecule. ABC is used to describe the heats of formation of alkanes, resulting in a good quantitative structure-property relationship (QSPR) model ( r = 0.9970). The model is interpreted in such a manner that the intercept and slope of the regression equation have a physical

AN ATOM-BOND CONNECTIVITY INDEX : MODELLING THE ENTHALPY OF FORMATION OF ALKANES

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