A theoretical study on the complexation of sp, sp2 and sp3 nitrogen-containing species by Cu+

A study of the cationization of NH3, NH2CH3, NHCH2 and HCN with Cu+ in the gas-phase is performed at the B3LYP, B3PW91 and G2 levels of theory. A comparison of the geometries, binding energies and harmonic vibrational frequencies indicate that these DFT methods are a good option for this kind of system when the size of the molecule makes higher levels of theory difficult. The nature of the CuN bond through the series, as well as the character of the hybridization of the orbitals involved have been analyzed by means of the Bader topological analysis and NBO method. As Cu+ has a covalent interaction with N, the possible activation of the different CN vicinal bonds by the effect of copper cation complexation is discussed.