Please use this identifier to cite or link to this item: http://idr.niser.ac.in:8080/jspui/handle/123456789/1078
Title: Structures and dynamics of the mixed dihydrogen/hydride complexes [Ru(PCP)(H)(H2)n] (n = 1, 2) and [Ru(PNP)(H) 2(H2)]
Authors: Gunanathan, Chidambaram
Keywords: Hydrides
DFT calculations
Nonclassical hydrides
Pincer complexes
Neutron diffraction
X-ray diffraction
Issue Date: 30-Oct-2013
Publisher: European Journal of Inorganic Chemistry
Citation: Gunanathan, C., Capelli, S. C., Englert, U., Hölscher, M., & Leitner, W. (2013). 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 )]. European Journal of Inorganic Chemistry, 2013(29), 5075–5080.
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.
URI: https://doi.org/10.1002/ejic.201301016
http://idr.niser.ac.in:8080/jspui/handle/123456789/1078
Appears in Collections:Journal Papers

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