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      https://www.ias.ac.in/article/fulltext/jcsc/119/05/0509-0515

    • Keywords

       

      Alkali metals; dehydroannulenes; binding energy; penetration barrier.

    • Abstract

       

      Theoretical investigations have been carried out at B3LYP/6-311++G∗∗ level of theory to study the binding interaction of various metal ions, Li+, Na+ and K+ with dehydroannulene systems. The present study reveals that alkali metal ions bind strongly to dehydroannulenes and the passage through the central cavity is controlled by the size of metal ion and dimension of dehydroannulene cavity.

    • Author Affiliations

       

      B Sateesh1 Y Soujanya1 G Narahari Sastry1

      1. Molecular Modeling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology, Hyderabad 500 007
    • Dates

       
  • Journal of Chemical Sciences | News

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