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Volumn 129, Issue 9, 2007, Pages 2529-2541

Reactions of monomeric [1,2,4-(Me3C)3C 5H2]2CeH and CO with or without H2: An experimental and computational study

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ISOMERIZATION; MONOMERS; ORGANIC SOLVENTS; POTENTIAL ENERGY;

EID: 33847686335     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja066482h     Document Type: Article
Times cited : (79)

References (121)
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    • Lewis, G. N.; Randall, M. Thermodynamics; Revised by Pitzer, K. S.; Brewer, L.; McGraw-Hill: New York, 1961.
    • Lewis, G. N.; Randall, M. Thermodynamics; Revised by Pitzer, K. S.; Brewer, L.; McGraw-Hill: New York, 1961.
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    • Corrections Organometallics 1985, 4, 1694.
    • Corrections Organometallics 1985, 4, 1694.
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    • Compounds 1 and 3 give molecular ions in their mass spectra. The Me3C groups are readily deuterated14 to give, CD3)3C]3C5H2} 2CeD, Cp-d272-CeD, which reacts with CO in pentane to give 2-d110. Mixing 2-d0 and 2-d110 in toluene followed by addition of CO, isolation and analysis by mass spectroscopy shows molecular ions due to 1-d0, 1-d28, 1-d56, 1-d84, and 1-d 110. A similar result is obtained when 2-d0 and 2-d110 were stirred in toluene for 30 minutes followed by analysis of the solid material by mass spectroscopy. In both experiments, the Cp′-rings exchange in solution and/or in the mass spectrometer
    • 110 were stirred in toluene for 30 minutes followed by analysis of the solid material by mass spectroscopy. In both experiments, the Cp′-rings exchange in solution and/or in the mass spectrometer.
  • 50
    • 33847615966 scopus 로고    scopus 로고
    • The decrease in the π-bond energy and of the rotational barriers around the CC bond with increasing number of fluorines has been the subject of high-level calculations.24
    • 24
  • 51
    • 33847676123 scopus 로고    scopus 로고
    • The antibonding character of the olefinic carbon atoms in the HOMO-1 orbital in the six π-electron systems of the cis- or trans-1, lone pair
    • (a) The antibonding character of the olefinic carbon atoms in the HOMO-1 orbital in the six π-electron systems of the cis- or trans-1,2-disubstituted olefins increases with the electron donating ability of the π bonded lone pair.
    • 2-disubstituted olefins increases with the electron donating ability of the π bonded
  • 54
    • 33847618642 scopus 로고    scopus 로고
    • 2CeX fragment; steric and electronic effects are not independent, but the calculated trends for the reactions are likely to be well represented.
    • 2CeX fragment; steric and electronic effects are not independent, but the calculated trends for the reactions are likely to be well represented.
  • 96
    • 0037132617 scopus 로고    scopus 로고
    • Abdur-Rashid, K.; Clapham, S. E.; Hadzovic, A.; Harvey, J. N.; Lough, A.; J.; Morris, R. H. J. Am. Chem. Soc. 2002, 124, 15104.
    • Abdur-Rashid, K.; Clapham, S. E.; Hadzovic, A.; Harvey, J. N.; Lough, A.; J.; Morris, R. H. J. Am. Chem. Soc. 2002, 124, 15104.
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    • Organometallic C-H Bond Activation
    • Goldman, A, Goldberg, K. Eds;, American Chemical Society; Washington D.C
    • Perrin, L.; Maron, L.; Eisenstein, O. Organometallic C-H Bond Activation; Goldman, A.; Goldberg, K. Eds; ACS Book Series 885; American Chemical Society; Washington D.C., 2004; p 116.
    • (2004) ACS Book Series , vol.885 , pp. 116
    • Perrin, L.1    Maron, L.2    Eisenstein, O.3
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    • This absorbance was attributed to an electronic transition arising from the split 2F ground state of Ce3, 2F 5/2 and 2F3/2, Heeres, H. J, Renkema, J, Booij, M, Meetsma, A, Teuben, J. H. Organometallics 1988, 7, 2495
    • 3/2); Heeres, H. J.; Renkema, J.; Booij, M.; Meetsma, A.; Teuben, J. H. Organometallics 1988, 7, 2495.
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    • Pople, J. A.; et al. Gaussian 98, revision A.9; Gaussian. Inc.: Pittsburgh, PA, 1998.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.