Theoretical mapping of new L-(N+)-L family of species with donor-acceptor bonding between N+ and ligand L

We perform a computational mapping study of a family of new inorganic species, based on idea of donor-acceptor type bonding between N+ and a ligand L with a terminal electron lone pair. The nitrogen ion is seen as being in an atomic 1D state, with empty 2p acceptor orbitals [I.S.K. Kerkines., A. Papakondylis, A. Mavridis, J. Phys. Chem. A, 2002, 106, 4435]. We consider a series of small ligands, such as PN, CCH−, CCCN−, NH2-, and others. Chemical bonding analysis confirms the suggested bonding picture as characteristic for experimentally known N5+ and N(CO)2+ as well as for most of the predicted species. A number of these new compounds is found to be thermodynamically stable with respect to the existing N5+ or N(CN)2-. They are candidates for new synthetic targets.