Theoretical investigation of the metal–metal interaction in dimolybdenum complexes with bridging hydride and methyl ligands
作者： Mu-Hyun Baik , Richard A. Friesner , Gerard Parkin
DOI: 10.1016/J.POLY.2004.08.004
关键词: Computational chemistry 、 Metal 、 Single bond 、 Electron counting 、 Valence electron 、 Hydrogen atom 、 Methyl radical 、 Hydride 、 Double bond 、 Crystallography 、 Chemistry 、 Physical and Theoretical Chemistry 、 Inorganic chemistry 、 Materials Chemistry
摘要: Abstract DFT calculations on dinuclear molybdenum complexes with bridging hydride and methyl ligands, namely [CpMo(μ-O2CH)]2(μ-PH2)(μ-H) [Cp*Mo(μ-O2CMe)]2(μ-PMe2)(μ-Me), indicate that the bonding is best described in terms of: (i) a 2-center-2-electron Mo–Mo single bond (ii) 3-center-2-electron Mo–H–Mo or Mo–Me–Mo bond. The presence of accord an electron counting procedure views ligands as μ-LX ligands; contrast, which apportions half valence hydrogen atom radical to each metal dictates Mo double bond, result contrary theoretical calculations. Consideration variety other indicates method provides general description by clearly distinguishing between number M–H–M interactions direct M–M interactions.
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