Solvent effects on the structures of the hydrated copper dication clusters

Abstract

Understanding the solvation process requires an understanding of how the solvent affects the molecular cluster configurations. The current study examined the impact of solvents on the structures of the hydrated Cu2+ cation, as well as the temperature dependence, and the energetics of the hydrated Cu2+ cation clusters from sizes n=1 from n=10 (Cu2+(H2O)n=1−10). The potential energy surfaces (PESs) in the solvent phase (represented by a dielectric continuum medium) at the MP2/6-31++G(d,p) level of computation have been comprehensively investigated. We employed the integral equation formalism polarized continuum model (IEF-PCM) to describe the dielectric continuum medium. It is pointed out that changes in PESs of hydrated copper dication isomers and structural morphologies occur in the continuum medium. Thus, the relative energies are smallest at T=0 K and for the cluster populations of Cu2+(H2O)n=1−10 are modified. Thus, in the solvent phase, the competition between the conformers is more severe than in the gas phase. Furthermore, highly coordinated conformers are more favorable, and favored conformers in the gas phase are disfavored in the solvent phase. The structural investigations are validated by the analysis of Wiberg Bond Index (WBI) at 300 K. In the solvent phase, the WBIs of the most stable isomers are the smallest and the WBIs of axial bonds are lower than those of equatorial bonds. Concerning the energy analysis, the binding energies were predicted for enormous sizes (at saturation) using a fit function. Thus, the new values of the binding energies obtained are -5467.8 and ▪ in the gas and solvent phases respectively. All these observed differences are due to the effects of the implicit solvent.