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    • Investigation of the role of the C-PCM solvent effect in reactivity indices

      Piotr Ordon Akitomo Tachibana

      Volume 117 Issue 5 September 2005 pp 583-589

    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/117/05/0583-0589

    • Keywords

       

      Chemical potential; hardness; nuclear reactivity indices; regional DFT; C-PCM solvation model

    • Abstract

       

      It has been shown recently, how the coupling between electronic degrees of freedom and vibrational modes is reflected in the properties of molecules. The necessary derivatives have been analyzed and their thermodynamic relations were demonstrated. This present work is focused on the analysis of a molecular system, under the influence of C-PCM induced solvent effect. The analysis is based on reactivity indices derived from DFT. The shift of frequency for diatomic molecules has been obtained. It has been identified as chemical force effect. The role of nuclear reactivity indices has been emphasized. This concept has been extended to obtain regional chemical potential values within C-PCM model for polyatomic molecules.

    • Author Affiliations

       

      Piotr Ordon1 2 Akitomo Tachibana1

      1. Department of Engineering Physics and Mechanics, Kyoto University, Kyoto - 606-8501, Japan
      2. Physics and Biophysics Department, Agricultural University of Wroclaw, ul.Norwida 25, Wroclaw - 50-375, Poland

    • Dates

       
      Published
      September 2005

  • Journal of Chemical Sciences | News

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