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Structures and Dynamics of the Mixed Dihydrogen/Hydride Complexes [Ru(PCP)(H)(H 2 ) n ] ( n = 1, 2) and [Ru(PNP)(H) 2 (H 2 )]
Author(s) -
Gunanathan Chidambaram,
Capelli Silvia C.,
Englert Ulli,
Hölscher Markus,
Leitner Walter
Publication year - 2013
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201301016
Subject(s) - chemistry , ruthenium , hydride , pincer movement , neutron diffraction , dihydrogen complex , hydrogen , benzene , crystallography , x ray crystallography , hydrogen storage , diffraction , crystal structure , catalysis , organic chemistry , physics , optics
The structures of three ruthenium pincer polyhydride complexes, [Ru(PCP)(H)(H 2 ) n ] {PCP = 2,5‐bis(di‐ tert ‐butylphosphanylmethyl)benzene; n = 2 ( 1 ), n = 1 ( 2 )} and [Ru(PNP)(H) 2 (H 2 )] {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 .