Model study of the structures and stabilities of benzene-(H2O)2-12 complexes

Building on our recent study of the C 6 H 6 -H 2 O complex, we have applied the molecular mechanics for clusters intermolecular potential to larger C 6 H 6 -(H 2 O) n clusters with n=2-12. A comparison with recent experimental results on the n=2-6 clusters shows good agreement in the general characteristics of the lowest energy structures determined. In C 6 H 6 -(H 2 O) 2 , the lowest energy isomeric structure favors a water dimer bound to one face of the benzene ring. In the larger clusters, we find that water-water attraction dominates the conformational preferences, resulting in a cluster structure in which benzene lies on the surface of a hydrogen-bonded water cluster