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Volumn 130, Issue 34, 2008, Pages 11317-11327

Combined experimental and computational studies on carbon-carbon reductive elimination from bis(hydrocarbyl) complexes of (PCP)Ir

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; IRIDIUM; ORGANOMETALLICS; REACTION KINETICS;

EID: 50249100430     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja800434r     Document Type: Article
Times cited : (61)

References (71)
  • 16
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    • For some lead reviews:a
    • For some lead reviews:(a) Norton, J. R. Acc. Chem. Res. 1979, 12, 139-145.
    • (1979) Acc. Chem. Res , vol.12 , pp. 139-145
    • Norton, J.R.1
  • 18
    • 84920339671 scopus 로고    scopus 로고
    • Murakami, M.; Ito, Y. In Activation of unreactive bonds and organic synthesis; Murai, S., Ed.; Topics in Organometallic Chemistry, 3; Springer: Heidelberg, Germany, 1999; p 97.
    • (c) Murakami, M.; Ito, Y. In Activation of unreactive bonds and organic synthesis; Murai, S., Ed.; Topics in Organometallic Chemistry, Vol. 3; Springer: Heidelberg, Germany, 1999; p 97.
  • 25
    • 11044227008 scopus 로고    scopus 로고
    • Activation and Functionalization of C-H Bonds
    • American Chemical Society: Washington, DC
    • Rybtchinski, B.; Milstein, D. In Activation and Functionalization of C-H Bonds; ACS Symposium Series, Vol. 885; American Chemical Society: Washington, DC, 2004; pp 70-85.
    • (2004) ACS Symposium Series , vol.885 , pp. 70-85
    • Rybtchinski, B.1    Milstein, D.2
  • 49
    • 84920359205 scopus 로고    scopus 로고
    • The ground-state geometry for 1-(CCPh)(Me) is a distorted square pyramid with Me apical (CCPh trans to PCP ipso-carbon, A second conformer, a distorted square pyramid with CCPh apical, is found to be 10.3 kcal/mol higher in energy. We have no particular rationalization for the larger discrepancy between observed and calculated activation barriers for C-C elimination from 1-(CCPh)Me
    • The ground-state geometry for 1-(CCPh)(Me) is a distorted square pyramid with Me apical (CCPh trans to PCP ipso-carbon). A second conformer, a distorted square pyramid with CCPh apical, is found to be 10.3 kcal/mol higher in energy. We have no particular rationalization for the larger discrepancy between observed and calculated activation barriers for C-C elimination from 1-(CCPh)(Me).
  • 50
    • 34547541180 scopus 로고    scopus 로고
    • For a rare example of a C-C σ-bond complex and a discussion of such complexes and C-C bond addition, see Weiler, A. S, Brayshaw, S. K, Sceats, E. L, Green, J. C. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 6921
    • For a rare example of a C-C σ-bond complex and a discussion of such complexes and C-C bond addition, see Weiler, A. S.; Brayshaw, S. K.; Sceats, E. L.; Green, J. C. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 6921.
  • 51
    • 84920350545 scopus 로고    scopus 로고
    • In the case of 1-(CCPh)(Vi, the TS leads to a π-complex with Ir bonded to the hydrocarbon product through the vinyl double bond. This complex has ΔG, 3.4 kcal/mol relative to 1-(CCPh)(Vi) and ΔG, 14.7 kcal/mol relative to the TS
    • In the case of 1-(CCPh)(Vi), the TS leads to a π-complex with Ir bonded to the hydrocarbon product through the vinyl double bond. This complex has ΔG = 3.4 kcal/mol relative to 1-(CCPh)(Vi) and ΔG = -14.7 kcal/mol relative to the TS.
  • 52
    • 84920347100 scopus 로고    scopus 로고
    • This rotation is not specifically noted in the work of AMM because their L2MRR′ (M, Pd, Pt; L, PH3) species are sterically unhindered. Hence the ground states already feature the vinyl and phenyl groups rotated by approximately 90°
    • 3) species are sterically unhindered. Hence the ground states already feature the vinyl and phenyl groups rotated by approximately 90°.
  • 71
    • 84920357569 scopus 로고    scopus 로고
    • Frisch, M. J.; et al. Gaussian 03, Revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003. See Supporting Information for full reference.
    • Frisch, M. J.; et al. Gaussian 03, Revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003. See Supporting Information for full reference.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.