Preferential Cu2+ solvation in aqueous ammonia solution of various concentrations Original Research Article

Monte Carlo simulations were performed for Cu2+ in 4.8%, 10%, 18.6% and 30% aqueous ammonia solution at temperature of 293.16 K, using ab initio pair potential and three-body potentials for Cu2+–H2O–H2O, Cu2+–H2O–NH3 and Cu2+–NH3–NH3. The fully solvated Cu2+ in 4.8%, 10%, 18.6% and 30% aqueous ammonia solution can be characterised as [Cu(H2O)6][(H2O)22]2+, [Cu(H2O)4(NH3)2][(H2O)20]2+, [Cu(H2O)3(NH3)3][(H2O)11.6(NH3)10,2]2+ (J. Chem. Phys. 112 (2000) 4212) and [Cu(H2O)2(NH3)4][(H2O)5.9(NH3)17.5]2+, respectively. The structure of the solvated ion is discussed in terms of radial distribution functions, coordination number and angular distribution.