Unexpected -oxo five-member ring intermediates for oxygen atom transfer between osmium complexes
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The reaction mechanisms for oxygen atom transfer between O=OsL3 and OsL3 with ligands of different sizes (L=NMe, NPh, Nmes, NAr) were studied by using density functional theory. In contrast to a previously proposed transition state with a linear Os-O-Os structure, an unexpected -oxo five-member diosmium ring with an N-N bonded structure is discovered as an intermediate for the transfer of oxygen. An isomeric five-member ring structure with an N-O bond is also found. Computational results indicate that the steric effects of bulky ligands play an important role in the geometry of dimetal complexes, and strongly affect the reaction kinetics. 2010 Taylor & Francis.
Journal of Coordination Chemistry
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Yang, Xinzheng||Hall, Michael B