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2004•Journal of Chemical Industry and EngineeringRequires access

NOVEL CONNECTIVITY INDEX OF EDGE VALENCE AND ITS APPLICATION

MU Lailong

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Abstract

A parameter of revised bond intensity ( S j ) is defined,which reflects chemical bond specificity of edge i .According to the number of chemical bonds bordering with edge i and their S j ,edge valence is defined.On the basis of adjacency matric and edge valence ( f i ), a novel connectivity index ( mF ) is developed. Among m F , 1 F shows good structural selectivity for alkanes,alkenes,alkynes,dienes,aliphatic aldehydes and alkanones. The 0 F , 1 F and N (the number of terminal groups)have good correlativity for boiling point( T b) of 163 chain hydrocarbons and 72 aldehydes and alkanones.Furthermore,the robustness of the models are verified with the Jackknifed method. All these results show that the connectivity index ( mF ) of edge valence is an important parameter in QSPR/QSAR studies.

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What this paper is about

A parameter of revised bond intensity ( S j ) is defined,which reflects chemical bond specificity of edge i .According to the number of chemical bonds bordering with edge i and their S j ,edge valence is defined.On the basis of adjacency matric and edge valence ( f i ), a novel connectivity index ( mF ) is developed. Among m F , 1 F shows good structural selectivity for alkanes,alkenes,alkynes,dienes,aliphatic aldehydes and alkanones. The 0 F , 1 F and N (the number of terminal groups)have good correlativity for boiling point( T b) of 163 chain hydrocarbons and 72 aldehydes and alkanones.Furthermore,the robustness of the models are verified with the Jackknifed method. All these results show that the connectivity index ( mF ) of edge valence is an important parameter in QSPR/QSAR studies.

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Available abstract

A parameter of revised bond intensity ( S j ) is defined,which reflects chemical bond specificity of edge i .According to the number of chemical bonds bordering with edge i and their S j ,edge valence is defined.On the basis of adjacency matric and edge valence ( f i ), a novel connectivity index ( mF ) is developed. Among m F , 1 F shows good structural selectivity for alkanes,alkenes,alkynes,dienes,aliphatic aldehydes and alkanones. The 0 F , 1 F and N (the number of terminal groups)have good correlativity for boiling point( T b) of 163 chain hydrocarbons and 72 aldehydes and alkanones.Furthermore,the robustness of the models are verified with the Jackknifed method. All these results show that the connectivity index ( mF ) of edge valence is an important parameter in QSPR/QSAR studies.

Key concepts: Topological index, Chemistry, Valence (chemistry), Quantitative structure–activity relationship, Computational chemistry, Kovats retention index, Boiling point, Stereochemistry

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