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

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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.

Effect of hydration on cation-π interaction

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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.

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Authors and Affiliations

  1. Department of Chemistry, Indian Institute of Science Education and Research Mohali, SAS Nagar Manauli, Punjab, 140 306, India

    VIKASH DHINDHWAL & N SATHYAMURTHY

  2. Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, Uttar Pradesh, 208 016, India

    N SATHYAMURTHY

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  1. VIKASH DHINDHWAL
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  2. N SATHYAMURTHY
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Correspondence to N SATHYAMURTHY.

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Supplementary information

List of imaginary frequencies for different M q+ B m W n complexes can be found in the supplementary information. Supplementary Information is available at www.ias.ac.in/chemsci.

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DHINDHWAL, V., SATHYAMURTHY, N. The Effect of Hydration on the Cation-π Interaction Between Benzene and Various Cations. J Chem Sci 128, 1597–1606 (2016). https://doi.org/10.1007/s12039-016-1164-3

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  • DOI: https://doi.org/10.1007/s12039-016-1164-3

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