Determination of New Cu+, Cu2+, and Zn2+ Lennard-Jones Ion Parameters in Acetonitrile B

We present new Lennard-Jones (LJ) parameters for Cu⁺, Cu²⁺, and Zn²⁺ ion-acetonitrile interactions. The adjustment of ion parameters is made to reproduce simultaneously experimental solvation free energy and structural properties, namely ion–N distance and coordination numbers. Initially, the methodology has been validated deriving parameters for well-studied Na⁺ and Cl– ions in acetonitrile being compared with experimental and theoretical data. The transferability of parameters is checked by the calculation of thermodynamic and structural properties with three different acetonitrile models. The results obtained for transition metal ions show an overall agreement with reference values. The solvation free energy calculated with new LJ trained parameters using a six-site acetonitrile model, and two older three- and six-site acetonitrile models presents, respectively, percent differences of 0.4, 4.8, and 7.3% when compared with experimental values.