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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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