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The solvation structure and dynamics of Cu 2+  in 18.6 % aqueous ammonia have been investigated using an  ab initio  quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach at the Hartree–Fock (HF) level of theory applying the LANL2DZ ECP and Dunning DZP basis sets for Cu 2+ , ammonia and water, respectively. During a simulation time of 20 ps, only NH 3  molecules are observed within the first solvation shell of Cu 2+ , resulting in the formation of an octahedral [Cu(NH 3 ) 6 ] 2+  complex. While no exchange of these ligands with the second solvation shell are observed along the simulation, the monitoring of the associated N-N trans  distances highlight the dynamics of the associated Jahn-Teller distortions, showing on average 2 elongated axial (2.19 Å) and 4 equatorial Cu–N bonds (2.39 Å). The observed structural properties are found in excellent agreement with experimental studies. In addition, an NBO analysis was carried out, confirming the strong electrostatic character of the Cu 2+ –NH 3  interaction.

pure and applied chemistry

The Jahn-Teller effect in mixed aqueous solution: the solvation of Cu 2+  in 18.6% aqueous ammonia obtained from  ab initio  quantum mechanical charge field molecular dynamics