Structures, spectroscopy, binding and clustering energies of the hydrated copper dication clusters

Abstract

The hydration-free energy of the Cu2+ cation stands as a crucial parameter for comprehending its reactivity with various molecules. However, the existing literature lacks a definitive consensus on this value. To solve this problem, we use the cluster continuum model to evaluate this parameter accurately, requiring the determination of the energy potential of Cu2+(H2O)n clusters at different temperatures. Our project initiates with an exploration of structures, relative stabilities, infrared spectroscopy, binding energies, and clustering energies of hydrated Copper dication clusters, utilizing the MP2 ab initio method. We propose a unique fit function capable of precisely deriving binding and clustering energies per solvent molecule for the solvated Cu2+ cation in water. Furthermore, we extend our findings to encompass ammonia as a solvent. The binding and clustering energies exhibit minimal changes showcasing remarkable consistency between water and ammonia as solvents. This saturation phenomenon allows us to understand the behavior of solvated ions.