Do Cu2+NH3 and Cu2+OH2 exist?: theory confirms `yes!'

Abstract CCSD(T) and MRMP calculations with TZP+ quality basis sets are used to study the interaction of Cu 2+ with up to two ligand molecules L (L=H 2 O, H 2 S, NH 3 , and PH 3 ). The dissociation to Cu + and L + is much more stable than the formation of Cu 2+ L adducts (by 76–100 kcal/mol). Nevertheless, it might be possible to obtain a one-ligand complex for H 2 O and NH 3 ; barrier heights of 7 and 9 kcal/mol, respectively, are assigned for the dissociation process. Two ligands from H 2 O and NH 3 can give more stable complexes with Cu 2+ as the barrier heights reach 40 kcal/mol. In order to obtain stable complexes of PH 3 or H 2 S with Cu 2+ , at least two ligands are required.

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