Dinitrogen metal complexes with a strongly activated N-N bond: a computational investigation of [(Cy 2 N) 3 Nb-(μ-NN)-Nb(NCy 2 ) 3 ] and related [Nb-(μ-NN)-Nb] systems

Cavigliasso, GermanStranger, RobertYates, Brian F2015-12-101477-9226http://hdl.handle.net/1885/61664The structural and bonding properties of the dinitrogen-bridged diniobium [(Cy2N)3Nb(μ-NN)Nb(NCy2)3] complex experimentally characterized by Berno and Gambarotta, which exhibits a strongly activated N-N bond of 134 pm, have been explored using density fuKeywords: Bonding mechanism; Bonding property; Chemical compositions; Computational investigation; Density-functional methods; Dinitrogen; Geometric properties; Geometry optimization; Intramolecular interactions; Model complexes; Steric factor; Steric interactions;Dinitrogen metal complexes with a strongly activated N-N bond: a computational investigation of [(Cy 2 N) 3 Nb-(μ-NN)-Nb(NCy 2 ) 3 ] and related [Nb-(μ-NN)-Nb] systems201210.1039/C2DT31845H2016-02-24