Structures and dynamics of the mixed dihydrogen/hydride complexes [Ru(PCP)(H)(H2)n] (n = 1, 2) and [Ru(PNP)(H) 2(H2)]

Abstract

The structures of three ruthenium pincer polyhydride complexes, [Ru(PCP)(H)(H2)n] {PCP = 2,5-bis(di-tert-butylphosphanylmethyl)benzene; n = 2 (1), n = 1 (2)} and [Ru(PNP)(H)2(H2)] {PNP = 2,5-bis(di-tert-butylphosphanyl)lutidine (3)}, were investigated by X-ray and neutron diffraction for 1 and only X-ray diffraction for 3, whereas all of the compounds together with the dynamics of the hydrogen centers were investigated by DFT calculations. All three analytical methods together generate a detailed understanding of the structures. DFT calculations, in particular, explain the occurrence of 1 and 2 in THF solution as well as the dynamics of the movement of the hydrogen centers in 3.