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Volumn 110, Issue 4, 2006, Pages 1416-1425

Do B3LYP and CCSD(T) predict different hydrosilylation mechanisms? Influences of theoretical methods and basis sets on relative energies in ruthenium-silylene-catalyzed ethylene hydrosilylation

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); POTENTIAL REACTION PATHWAYS; WAVE FUNCTION THEORY (WFT);

EID: 32544435319     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054622o     Document Type: Article
Times cited : (24)

References (87)
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    • For example, in the Chalk-Harrod mechanism, olefin inserts into the metal-hydrogen bond ((a) Chalk, A. J.; Harrod, J. F. J. Am. Chem. Soc. 1965, 87, 16-21.
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    • whereas, in the modified Chalk-Harrod mechanism proposed by Sietz and Wrighton, olefin inserts into the metal-silicon bond ((c) Seitz, F.; Wrighton, M. S. Angew. Chem., Int. Ed. Engl. 1988, 27, 289-291.
    • (1988) Angew. Chem., Int. Ed. Engl. , vol.27 , pp. 289-291
    • Seitz, F.1    Wrighton, M.S.2
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    • Corey, J.Y.1    Zhu, X.-H.2
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    • (2005) Abstracts of Papers
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    • note
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, version 02/25/04, as 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, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
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    • Foresman, J. B.; Frisch, M. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian, Inc.: Pittsburgh, PA, 1996; p 110. The 6-31G(d′) basis set has the d polarization functions for C, N, O, and F taken from the 6-311G basis set, instead of the original arbitrarily assigned value of 0.8 used in the 6-31G(d) basis set.
    • (1996) Exploring Chemistry with Electronic Structure Methods, 2nd Ed. , pp. 110
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    • (built for Windows PC and Redhat Linux 7.3); Department of Chemistry, Texas A&M University: College Station, TX
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    • note
    • BS7 is not a complete basis set extrapolation because both BS5 and BS6 use the same Ru basis set, namely, the Stuttgart 1997 ECP + f. To generate a complete basis set extrapolation of extremely high accuracy, cc-pVTZ and cc-pVQZ or aug-cc-pVTZ and aug-cc-pVQZ basis sets on all atoms would be preferred; however, calculations with these basis sets are beyond our computational resources.


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