Density Functional Theory Computation of the Structures of (PhCl)n (n = 2-6) Clusters in Liquid Chlorobenzene

Geometries and formation energies of (PhCl)n (n = 2-6) clusters are computed by the density functional theory at the B3LYP/cc-pvdz level with D3 Grimme’s dispersion correction. Several geometric configurations with different types of interactions are considered for each n. The parallel arrangement of molecules is found to be more energetically favorable for the dimers and trimers. As the number of molecules increases in the cluster, the perpendicular orientation arises in combination with the parallel one. The formation of cyclic structures is not characteristic of (PhCl)n clusters at n = 3-6. The obtained data on the cluster structures can be used to interpret the properties of liquid chlorobenzene and its solutions.