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Volumn 111, Issue 13, 2007, Pages 5115-5127

Single-site vanadyl activation, functionalization, and reoxidation reaction mechanism for propane oxidative dehydrogenation on the cubic v 4O10 cluster

Author keywords

[No Author keywords available]

Indexed keywords

FUNCTIONALIZATION; ISO-PROPYL RADICALS; VANADYL ACTIVATION;

EID: 34247389311     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp0663917     Document Type: Article
Times cited : (77)

References (60)
  • 26
    • 1542474070 scopus 로고    scopus 로고
    • Chemical Applications of Density Function Theory
    • Laird, B. B, Ross, R. B, Ziegler, T, Eds, American Chemical Society: Washington, DC
    • Baker, J.; Muir, M.; Andzelm, J.; Scheiner, A. In Chemical Applications of Density Function Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; ACS Symposium Series 629; American Chemical Society: Washington, DC, 1996.
    • (1996) ACS Symposium Series , vol.629
    • Baker, J.1    Muir, M.2    Andzelm, J.3    Scheiner, A.4
  • 42
    • 34247479396 scopus 로고    scopus 로고
    • Jaguar 6.5; Schrodinger, LLC; Portland, OR, 2005. The LACV3P** basis set in Jaguar uses the Wadt and Hay core-valence effective core potential with the valence double-ξ contraction of the basis function used for vanadium atom, while 6-311G** basis functions are used for H. C. and O atoms.
    • Jaguar 6.5; Schrodinger, LLC; Portland, OR, 2005. The LACV3P** basis set in Jaguar uses the Wadt and Hay core-valence effective core potential with the valence double-ξ contraction of the basis function used for vanadium atom, while 6-311G** basis functions are used for H. C. and O atoms.
  • 59
    • 34247496238 scopus 로고    scopus 로고
    • Experimetal bond dissociation energies were obtained from the CRC Handbook of Chemistry and Physics (87th ed.), and then back-corrected to O K using theoretical temperature corrections (B3LYP/6-31G** level of theory).
    • Experimetal bond dissociation energies were obtained from the CRC Handbook of Chemistry and Physics (87th ed.), and then back-corrected to O K using theoretical temperature corrections (B3LYP/6-31G** level of theory).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.