Aromatic C−H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt}(NCMe)Ph

The complexes TpRu{P(OCH2)3CEt}(L)R {L = PPh3 or NCMe; R = Cl, OTf (OTf = trifluoromethanesulfonate), or Ph; Tp = hydridotris(pyrazolyl)borate} and TpRu{P(OCH2)3CEt}(η3-C3H4Me) were synthesized and isolated. TpRu{P(OCH2)3CEt}(NCMe)Ph was found to initiate C−H activation of benzene and to catalyze th...

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Published inOrganometallics Vol. 27; no. 13; pp. 3007 - 3017
Main Authors Foley, Nicholas A, Ke, Zhuofeng, Gunnoe, T. Brent, Cundari, Thomas R, Petersen, Jeffrey L
Format Journal Article
LanguageEnglish
Published American Chemical Society 14.07.2008
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Summary:The complexes TpRu{P(OCH2)3CEt}(L)R {L = PPh3 or NCMe; R = Cl, OTf (OTf = trifluoromethanesulfonate), or Ph; Tp = hydridotris(pyrazolyl)borate} and TpRu{P(OCH2)3CEt}(η3-C3H4Me) were synthesized and isolated. TpRu{P(OCH2)3CEt}(NCMe)Ph was found to initiate C−H activation of benzene and to catalyze the hydrophenylation of ethylene to produce ethylbenzene. Ethylene C−H activation to ultimately produce TpRu{P(OCH2)3CEt}(η3-C3H4Me) kinetically competes with the catalytic hydrophenylation of ethylene. Computational studies were undertaken on reactions in the proposed catalytic ethylene hydrophenylation cycle as well as key side reactions.
Bibliography:ark:/67375/TPS-7DB3168C-3
1H NMR spectra of complexes 1, 2, 3, 4, and 5 as well as complete tables of crystal data, collection and refinement data, atomic coordinates, bond distances and angles, anisotropic displacement coefficients for X-ray structures of complexes 1 and 2. Cartesian coordinates for all calculated stationary points are also available. This material is available free of charge via the Internet at http://pubs.acs.org.
istex:78710A9C073F47751ACD96D93E2B272008DF6649
ISSN:0276-7333
1520-6041
DOI:10.1021/om800275b