Structure and bonding of novel paddle-wheel diiridium polynitrogen compounds: A stronger iridium–iridium bonding by density functional theory
作者： Lihong Tang , Huibin Guo , Jinhui Peng , Ping Ning , Kai Li
DOI: 10.1016/J.JORGANCHEM.2014.07.008
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摘要: Abstract The equilibrium geometries, thermochemistry, and bonding of diiridium polynitrogen compounds Ir2(N5)4 were predicted using density functional theory. For the preferred structure was a novel paddle wheel structure. Natural orbital (NBO) analysis indicated that between metal atom five-membered ring predominantly ionic for species. In addition, Nucleus independent chemical shift (NICS) values confirmed planar N5− exhibited aromaticity in Ir2(N5)4. dissociation energies into mononuclear fragments to be 155.1 (149.7) kcal/mol, but is thermodynamically unstable with respect Ir2(N5)3 + N5. Our most remarkable structural finding extremely short Iridium–Iridium distance (2.394 A, MPW1PW91) new class potential stable enough practical applications as high-energy materials (HEDMs).
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