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<p>This study introduces a novel approach to calculating graph entropies using topological indices, inspired by Shannon’s entropy concept. These entropies, as information-theoretic measures, are applied to evaluate the structural properties of chemical graphs. Graph theory is utilized to examine correlations between specific chemical properties and graph entropy measures. Within this framework, several physicochemical and quantum properties, including boiling point, enthalpy, molecular weight, and <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_95517_Article_IEq3.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="13" /> </InlineMediaObject> <EquationSource Format="TEX">\(\pi\)</EquationSource> </InlineEquation>-electronic energy are analyzed. Certain new graph entropy measures, termed domination entropies, are introduced based on domination topological indices and computed for 29 benzenoid hydrocarbons. Additionally, a QSPR analysis is conducted to investigate the linear and multilinear relationships between these entropies and the physicochemical properties, as well as the <InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_95517_Article_IEq4.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="13" /> </InlineMediaObject> <EquationSource Format="TEX">\(\pi\)</EquationSource> </InlineEquation>-electronic energy of the hydrocarbons. The predictive accuracy of these new domination entropies is confirmed through various statistical tools.</p>

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Prediction of \(\pi\)-electronic energy and physical properties of benzenoid hydrocarbons using domination degree based entropies

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年4月2日

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  • Geethu Kuriachan,
  • A. Parthiban

摘要

This study introduces a novel approach to calculating graph entropies using topological indices, inspired by Shannon’s entropy concept. These entropies, as information-theoretic measures, are applied to evaluate the structural properties of chemical graphs. Graph theory is utilized to examine correlations between specific chemical properties and graph entropy measures. Within this framework, several physicochemical and quantum properties, including boiling point, enthalpy, molecular weight, and \(\pi\) -electronic energy are analyzed. Certain new graph entropy measures, termed domination entropies, are introduced based on domination topological indices and computed for 29 benzenoid hydrocarbons. Additionally, a QSPR analysis is conducted to investigate the linear and multilinear relationships between these entropies and the physicochemical properties, as well as the \(\pi\) -electronic energy of the hydrocarbons. The predictive accuracy of these new domination entropies is confirmed through various statistical tools.