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    • Keywords


      Fitness landscape; maximum hardness principle; minimum electrophilicity principle; natural rocks evolution.

    • Abstract


      The chemical reactivity descriptors, such as electronegativity, hardness and electrophilicity of major oxides computed from density functional theory are reported in this paper. These parameters are plotted within a fitness landscape diagram, showing that the principles of minimum electrophilicity (MEP) and maximum hardness (MHP) act as guides towards the region of higher stability. The diagrams indicate the trends and the parameters that control the evolution of natural rocks. Application of the principle S-bearing copper compounds shows the possible and preferred combinations of elements, that give rise to compounds observed during ore formation.

    • Author Affiliations


      Soma Duley1 Jean-Louis Vigneresse2 Pratim Kumar Chattaraj1

      1. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur 721 302, India
      2. Nancy-Université, UMR 7566 G2R, BP 23, 54501 Vandoeuvre cédex, France
    • Dates

  • Journal of Chemical Sciences | News

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