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

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. [Figure not available: see fulltext.]