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Volumn 351, Issue , 2017, Pages 146-152

Metal–carbon bond strengths under polymerization conditions: 2,1-insertion as a catalyst stress test

Author keywords

2,1 insertions; Catalysis; Catalyst decay; Catalyst mileage; Olefin polymerization; Ti C BDE; Ti C homolysis

Indexed keywords

CATALYSIS; DESIGN FOR TESTABILITY; OLEFINS; ORGANOMETALLICS; POLYMERIZATION; ZIRCONIUM;

EID: 85019165860     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2017.04.013     Document Type: Article
Times cited : (20)

References (66)
  • 6
    • 0033752160 scopus 로고    scopus 로고
    • Coates, G.W., Chem. Rev. 100 (2000), 1223–1252.
    • (2000) Chem. Rev. , vol.100 , pp. 1223-1252
    • Coates, G.W.1
  • 9
    • 84884284532 scopus 로고    scopus 로고
    • Homogeneous Catalysts
    • Wiley-VCH Verlag GmbH & Co. KGaA
    • van Leeuwen, P.W.N.M., Chadwick, J.C., Homogeneous Catalysts. 2011, Wiley-VCH Verlag GmbH & Co. KGaA.
    • (2011)
    • van Leeuwen, P.W.N.M.1    Chadwick, J.C.2
  • 17
    • 85019104804 scopus 로고    scopus 로고
    • Fundamentals of Organometallic Catalysts, Wiley-VCH, Weinheim, Germany
    • D. Steinborn, Fundamentals of Organometallic Catalysts, Wiley-VCH, Weinheim, Germany, p. 164.
    • Steinborn, D.1
  • 30
    • 85043731384 scopus 로고    scopus 로고
    • See for a bibliography of correlation consistent basis sets. Date of access: 10/21/2016.
    • See http://tyr0.chem.wsu.edu/~kipeters/basis-bib.html for a bibliography of correlation consistent basis sets. Date of access: 10/21/2016.
  • 33
    • 85043731548 scopus 로고    scopus 로고
    • The Berny algorithm was never completely published; see the Gaussian documentation for details.
    • The Berny algorithm was never completely published; see the Gaussian documentation for details.
  • 43
    • 85042547097 scopus 로고    scopus 로고
    • Comprehensive Handbook of Chemical Bond Energies
    • CRC Press Boca Raton, FL
    • Luo, Y.R., Comprehensive Handbook of Chemical Bond Energies. 2007, CRC Press, Boca Raton, FL.
    • (2007)
    • Luo, Y.R.1
  • 46
    • 85043736115 scopus 로고    scopus 로고
    • Level of theory M06-2X/cc-pVTZ//TPSSTPSS/6-31G+(2d, p); for more details on the DFT procedure see Methods.
    • Level of theory M06-2X/cc-pVTZ//TPSSTPSS/6-31G+(2d, p); for more details on the DFT procedure see Methods.
  • 47
    • 85043743910 scopus 로고    scopus 로고
    • 2 bond strengths, which shows that Ti–C BDE > Zr–C BDE. Simoes and Beauchamp deemed this “unacceptable” and concluded that “the fact that the trends within each family look reasonable suggests that a systematic error is affecting all values of one or more families”.
    • 2 bond strengths, which shows that Ti–C BDE > Zr–C BDE. Simoes and Beauchamp deemed this “unacceptable” and concluded that “the fact that the trends within each family look reasonable suggests that a systematic error is affecting all values of one or more families”.
  • 51
    • 85043734610 scopus 로고    scopus 로고
    • NIST Chemistry Webbook: Date of access: 10/31/2016.
    • NIST Chemistry Webbook: www.webbook.nist.gov, Date of access: 10/31/2016.
  • 57
    • 85043738496 scopus 로고    scopus 로고
    • Focusing solely on this geometry is justified, as the Cossee-Arlman mechanism for olefin insertion requires such a geometry. We are unaware of any examples that have demonstrated that a different insertion geometry is the preferred pathway.
    • Focusing solely on this geometry is justified, as the Cossee-Arlman mechanism for olefin insertion requires such a geometry. We are unaware of any examples that have demonstrated that a different insertion geometry is the preferred pathway.
  • 63
    • 4544234770 scopus 로고
    • Okuda, J., Chem. Ber. 123 (1990), 1649–1651.
    • (1990) Chem. Ber. , vol.123 , pp. 1649-1651
    • Okuda, J.1
  • 64
    • 85043748420 scopus 로고    scopus 로고
    • Homolysis represents only one of several possible deactivation pathways. Anion activation and alkylaluminum-induced reduction can be influenced by the choice of activator, but homolysis cannot.
    • Homolysis represents only one of several possible deactivation pathways. Anion activation and alkylaluminum-induced reduction can be influenced by the choice of activator, but homolysis cannot.
  • 65
    • 85043734269 scopus 로고    scopus 로고
    • ∗ appears to give better performance. This highlights the challenge of designing a catalyst that is stable with respect to several different deactivation pathways. Hoang, P.P.M.; Baar, C.; Chisholm, P. S.; Patel, R. D. WO 2013026131A1 c) Lapointe, R. E.; Stevens, J. C.; Nickias, P. N.; Mcadon, M. H. European Patent
    • ∗ appears to give better performance. This highlights the challenge of designing a catalyst that is stable with respect to several different deactivation pathways. Hoang, P.P.M.; Baar, C.; Chisholm, P. S.; Patel, R. D. WO 2013026131A1 c) Lapointe, R. E.; Stevens, J. C.; Nickias, P. N.; Mcadon, M. H. European Patent 0520732B1.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.