Structure and Bonding in a Disilazane Ruthenium Complex. Catalytic Selective Deuteration of Disilazane

The disilazane complex [RuH 2 {(η 2 -HSiMe 2 ) 2 NH}(PCy 3 ) 2 ] ( 2 ) was formed by the reaction of the bis(dihydrogen) complex RuH 2 (H 2 ) 2 (PCy 3 ) 2 ( 1 ) with 1,1,3,3-tetramethyldisilazane. The coordination of the disilazane ligand is discussed on the basis of NMR, X-ray, and DFT studies. The choice of the functional (B3PW91 versus B3LYP) is crucial in this system. 1 is an active catalyst for the selective deuteration of the starting disilazane (HSiMe 2 ) 2 NH into (DSiMe 2 ) 2 NH.