Transition metal complexes with (NO)3− anions

Density functional theory calculations are performed to determine structures, stabilities, and characteristic vibrational frequencies for metal complexes with nitric oxide trimer ligands. The study emphasizes the possible crucial importance of the 3.0 eV first ionization energy of the (NO)3− anion. Metal complexes with the composition M[(NO)3]2 are considered, where M is Mg, Ni, Cu, and Zn. Properties of the Cu(NO)3 complex are evaluated for reference. Possible technological importance to catalysis and drug delivery systems is implied.