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Volumn 121, Issue 5, 1999, Pages 1045-1058

Reactivity of the C-X (X = F, Cl, Br, and I) bond activation in CX4 by an Iridium(I) complex from a theoretical viewpoint

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE; CARBON; CHLORINE; FLUORINE; HALOCARBON; HALOGEN; IODINE; IRIDIUM COMPLEX; METAL COMPLEX;

EID: 0033540708     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9831148     Document Type: Article
Times cited : (44)

References (59)
  • 11
    • 0004219668 scopus 로고
    • HarperCollins College Publishers: New York
    • The bond energy for C-X (X = F, Cl, Br, and I) is 116, 78.2, 68, and 51 kcal/mol, respectively. See: Huheey, J. E.; Keiter, E. A., Keiter, R. L. Inorganic Chemistry, 4th ed.; HarperCollins College Publishers: New York, 1993.
    • (1993) Inorganic Chemistry, 4th Ed.
    • Huheey, J.E.1    Keiter, E.A.2    Keiter, R.L.3
  • 17
  • 26
    • 0039066189 scopus 로고
    • 2 reacts via abstraction with a C-Cl bond. For more detail sees: Roth, H. D. Acc. Chem. Res. 1977, 10, 85.
    • (1977) Acc. Chem. Res. , vol.10 , pp. 85
    • Roth, H.D.1
  • 41
    • 0345350333 scopus 로고    scopus 로고
    • note
    • N2 cannot be generally excluded as a pathway in the solvent phase. We thank one reviewer for bringing this phenomenon to our attention.
  • 45
    • 0344487950 scopus 로고    scopus 로고
    • Reference 20b, p 51
    • Reference 20b, p 51.
  • 46
    • 0344487949 scopus 로고    scopus 로고
    • note
    • 4 (X = F, Cl, Br, and I).
  • 47
    • 0003849456 scopus 로고    scopus 로고
    • American Chemical Society: Washington, DC, Thus, those barrier numbers might be underestimated by several kilocalories per mole. It is believed that using the more sophisticated theory with larger basis sets should be essential. Nevertheless, the energies obtained at the B3LYP/LANL2DZ level can, at least, provide the reliably qualitative conclusions
    • It has to be emphasized that calculated DFT barrier heights are often, if anything, too low; see: Chemical Applications of Density Functional Theory; Laird, A., Ross, R. B., Zeigler, T., Eds.; American Chemical Society: Washington, DC, 1996. Thus, those barrier numbers might be underestimated by several kilocalories per mole. It is believed that using the more sophisticated theory with larger basis sets should be essential. Nevertheless, the energies obtained at the B3LYP/LANL2DZ level can, at least, provide the reliably qualitative conclusions.
    • (1996) Chemical Applications of Density Functional Theory
    • Laird, A.1    Ross, R.B.2    Zeigler, T.3
  • 48
    • 0344056750 scopus 로고    scopus 로고
    • note
    • 2 lone pair (i.e., the HOMO) is directed away from the migrating halogen atom.
  • 49
    • 0344919088 scopus 로고    scopus 로고
    • Manuscript in preparation
    • Su, M.-D.; Chu, S.-Y. Manuscript in preparation.
    • Su, M.-D.1    Chu, S.-Y.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.