Journal of Chemical Sciences

, Volume 128, Issue 10, pp 1597–1606 | Cite as

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

Article
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Abstract

The effect of hydration on cation-π interaction in M q+ B m W n (B= benzene; W= water; M q+= 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.

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Graphical Abstract

Effect of hydration on cation-π interaction

Keywords

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

Acknowledgements

VD thanks the Department of Science and Technology, Govt. of India for an INSPIRE fellowship and IISER Mohali for the computing facility. NS is an honorary professor in Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore. He thanks the Department of Science and Technology, New Delhi for a J C Bose National Fellowship.

Supplementary material

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Copyright information

© Indian Academy of Sciences 2016

Authors and Affiliations

  1. 1.Department of ChemistryIndian Institute of Science Education and Research MohaliSAS Nagar ManauliIndia
  2. 2.Department of ChemistryIndian Institute of Technology KanpurKanpurIndia

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