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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/127/06/1109-1117

    • Keywords

       

      Membrane; electric field; DFT; reactivity descriptor; MHP.

    • Abstract

       

      Effect of external electric fields on the interaction energy between cyclodextrin and alcohol was analyzed in the light of density functional theory (DFT) and density functional reactivity theory (DFRT). Stability of the cyclodextrin-alcohol adducts was measured in terms of DFT based reactivity descriptor, global hardness, electrophilicity, and energy of the HOMO. Stability of adducts was observed to be sensitive towards the strength as well as direction of the applied external electric field. In addition, reactivity pattern follows the maximum hardness and minimum electrophilicity principles.

    • Author Affiliations

       

      Kundan Baruah1 Pradip Kr Bhattacharyya1

      1. Department of Chemistry, Arya Vidyapeeth College, Guwahati 781 016, Assam, India
    • Dates

       
    • Supplementary Material

       
  • Journal of Chemical Sciences | News

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