Quantitative structure-property relationship research of main group compounds

Abstract

New approaches were applied to improve the molecular connectivity indices^mχ^gu. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel connectivity topological indexes. The vertices and the distances in a molecular graph were taken into account in this definition. The linear regression was used to develop the structural property models. The results indicate that the novel connectivity topological indexes are useful model parameters for Quantitative Structure-Property Relationship (QSPR) analysis.

Keywords

vertex connectivity topological index / distance / main group compounds / QSPR

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