Equilibrium methods were used to measure binding energies and entropies for the attachment of up to six H2
ligands to ground-state Cu2
+ (2Σg, 3d20 σ). Bond dissociation energies (BDEs) of the first five H2 ligands
added to ground-state Cu2
+ are 12.4, 10.1, 4.9, 3.8, and 2.1 kcal/mol respectively, with the BDE of the sixth
ligand approximated to be 1.7 kcal/mol. Entropy measurements indicated all six of the H2 ligands were in the
first solvation shell. Theoretical calculations at the DFT-B3LYP level were done on Cu2
+ for the first four H2
ligands. Vibrational frequencies and geometries were determined, and the origin of the bonding and its variation
with Cu2
+ coordination was examined. Comparisons are made to the Cu+(H2)
n
and Zn+(H2)
n
systems.
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