• Correlations between topological features and physicochemical properties of molecules

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/093/06/0927-0945

    • Keywords

       

      Connectivity indices; topological parameters; topology-property correlations; alcohols; alkylbenzenes; physicochemical properties

    • Abstract

       

      The article reviews in brief, thede novo group additivity approach and, at length, the different topological approaches to obtain predictive and internally consistent correlations between various properties and structural features of molecules. The stress has mainly been on the molecular connectivity method. A new rational scheme for nomenclature of connectivity indices of different orders and types is introduced. The concept of the perturbation connectivity parameter developed by us recently has been applied to obtain correlations for molar refraction, boiling point, molar volume, heat of atomisation, heat of combustion, heat of vaporisation, magnetic susceptibility and critical constants of alkanes, alcohols and alkylbenzenes. A comparative study of various approaches reveals that the present perturbation topological approach has an edge over other similar methods.

    • Author Affiliations

       

      D V S Jain1 Sukhbir Singh1 Vijay Gombar1 2

      1. Department of Chemistry, Panjab University, Chandigarh - 160 014, India
      2. Department of Pharmaceutical Sciences, Panjab University, Chandigarh - 160 014, India
    • Dates

       
  • Journal of Chemical Sciences | News

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