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Volumn 128, Issue 44, 2006, Pages 14388-14396

Carbene vs olefin products of C-H activation on ruthenium via competing α- and β-H elimination

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ACTIVATION; COMPLEXATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OLEFINS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; X RAY CRYSTALLOGRAPHY;

EID: 33750731982     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja065249g     Document Type: Article
Times cited : (82)

References (72)
  • 3
    • 0001190103 scopus 로고    scopus 로고
    • These reactions have been extensively studied by theoretical methods: (c) Niu, S.; Hall, M. B. Chem. Rev. 2000, 100, 353.
    • (2000) Chem. Rev. , vol.100 , pp. 353
    • Niu, S.1    Hall, M.B.2
  • 21
    • 0242526745 scopus 로고    scopus 로고
    • (d) For a discussion of α- vs β-hydrogen elimination reactions producing isomeric Fischer carbene vs alkene complexes, see: Carmona, E.; Paneque, M.; Poveda, M. Dalton Trans. 2003, 4022.
    • (2003) Dalton Trans. , pp. 4022
    • Carmona, E.1    Paneque, M.2    Poveda, M.3
  • 39
    • 33750708328 scopus 로고    scopus 로고
    • note
    • 9a,b is by 4.1 kcal/mol higher in energy than the square-planar paramagnetic isomer and by 13.8 kcal/mol higher than the ground-state diamagnetic structure where the hydride and one phosphine are trans to the empty coordination sites, in agreement with the work in ref 9c, d. Predicting the structural and spin-state preferences of the molecules of this type can be difficult without careful and accurate calculations.
  • 42
    • 0037267025 scopus 로고    scopus 로고
    • Strong spin-orbit coupling interactions in the atoms of heavy elements such as transition metals most likely make reactions involving a change in spin not much different from those proceeding on a single potential energy surface. The subject was reviewed in: (a) Poli, R.; Harvey, J. N. Chem. Soc. Rev. 2003, 32, 1.
    • (2003) Chem. Soc. Rev. , vol.32 , pp. 1
    • Poli, R.1    Harvey, J.N.2
  • 71
    • 5444246559 scopus 로고    scopus 로고
    • Gaussian, Inc.: Pittsburgh, PA
    • For more information about basis sets implemented in Gaussian and references, see: Frish, A.; Frish, M. J.; Trucks, G. W. Gaussian 03 User's Reference; Gaussian, Inc.: Pittsburgh, PA, 2003. The basis sets are also available from the Extensible Computational Chemistry Environment Basis Set Database, which is developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, USA (www.emsl.pnl.gov/forms/basisform.html).
    • (2003) Gaussian 03 User's Reference
    • Frish, A.1    Frish, M.J.2    Trucks, G.W.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.