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Theoretical study of new L-(N5+)-L species with a small inorganic donor ligand L

Sebastian Riedel, Michal Straka, Pekka Pyykkö, "Theoretical study of new L-(N +)-L species with a small inorganic donor ligand L" Journal of Molecular Structure: THEOCHEM 2008, 860, 128 - 136.
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.