• Ab initio calculations, electronegativity equalisation and group electronegativity

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      https://www.ias.ac.in/article/fulltext/jcsc/100/06/0549-0557

    • Keywords

       

      Ab initio calculations; group charge; group electronegativity

    • Abstract

       

      A correspondence betweenab initio calculations, the principle of electronegativity equalisation and group electronegativity has been established within the framework of Mulliken population analysis. Using this we have calculated electronegativities of some 37 groups/atoms. These electronegativities show excellent linear correlation with1JCC coupling constants in monosubstituted benzenes and Inamoto’si scale and a satisfactory one with Wells’ group electronegativity data. The correspondence however required a scaling of charge (obtained byab initio calculations) and a proportionality between the electronegativity of the neutral group and its hardness. It is shown that using these electronegativity values it is possible to calculate group charges in molecules where groups under consideration interact with each other through σ bond only.

    • Author Affiliations

       

      Dipankar Datta1

      1. Department of Chemistry, Manipur University, Imphal - 795 003, India
    • Dates

       
  • Journal of Chemical Sciences | News

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