Abstract
Density functional molecular orbital calculations at the BP86 level were performed to investigate rotational barrier of vinylidene ligand in the model complexes OsHCl(C CH 2)(L) 2 (L = PMe 3, PH 3, PF 3). Results of calculations indicate that the rotational barrier increases with the increasing π-accepting ability of phosphine. This result has been explained on the basis of the extent of π-interaction between metal and vinylidene ligand in the complexes.
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