• The Effect of Hydration on the Cation-π Interaction Between Benzene and Various Cations

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    • Keywords

       

      Cation-π interaction; π-thickness; non-covalent interaction; hydration; alkali and alkaline earth metal cations; benzene.

    • Abstract

       

      The effect of hydration on cation-π interaction in Mq+ BmWn (B = benzene; W = water; Mq+ =Na⁺, K⁺, Mg²⁺, Ca²⁺, Al³⁺, 0 ≤ n,m ≤ 4, 1≤ m + n ≤ 4) complexes has been investigated using ab initio quantum chemical methods. Interaction energy values computed at the MP2 level of theory using the 6-31G(d,p) basis set reveal a qualitative trend in the relative affinity of different cations for benzene and water in these complexes. The π–cloud thickness values for benzene have also been estimated for these systems.

    • Author Affiliations

       

      VIKASH DHINDHWAL1 N SATHYAMURTHY1 2

      1. Department of Chemistry, Indian Institute of Science Education and Research Mohali, SAS Nagar Manauli, Punjab 140 306, India
      2. Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, Uttar Pradesh 208 016, India
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