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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/103/04/0583-0589

    • Keywords

       

      Molecular hardness; geometric mean principle; five-point finite difference formula

    • Abstract

       

      It is shown that molecular hardness can be expressed as the geometric mean of the hardness values for constituent atoms. Using this principle the hardness values for several molecules have been calculated from the pertinent atomic data obtained through a five-point finite difference formula. Finally, gradation of several acids and bases into hard, border-line and soft categories has been made on the basis of their calculated hardness values.

    • Author Affiliations

       

      P K Chattaraj1 P K Nandi1 A B Sannigrahi1

      1. Department of Chemistry, Indian Institute of Technology, Kharagpur - 721302
    • Dates

       
  • Journal of Chemical Sciences | News

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