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Volumn 690, Issue 9, 2005, Pages 2191-2199

Activation of C-H, C-C and C-I bonds by Pd and cis-Pd(CO)2I 2. Catalyst-substrate adaptation

Author keywords

Activation strain model; Bond activation; Catalyst design; Density functional calculations; Oxidative addition; Palladium

Indexed keywords

ACTIVATION ANALYSIS; CARBON; CATALYSTS; HYDROGEN; MATHEMATICAL MODELS; OXIDATION; PALLADIUM; PALLADIUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; STRAIN; SUBSTRATES; TRANSITION METALS;

EID: 17444397064     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2005.02.013     Document Type: Article
Times cited : (24)

References (86)
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    • J. Krijn, E.J. Baerends, Fit-functions in the HFS-method, Internal report (in Dutch), Vrije Universiteit, Amsterdam, 1984
    • (1984) Internal Report
    • Krijn, J.1    Baerends, E.J.2
  • 71
    • 5944261746 scopus 로고
    • J.P. Perdew Phys. Rev. B 33 1986 8822 Erratum: Phys. Rev. B 34 (1986) 7406
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 81
    • 17444421373 scopus 로고    scopus 로고
    • note
    • 3-I. Thus, the computed activation energies for OxIn of Pd into a C-H bond of methane and chloromethane are equal and both amount to -1.6 kcal/mol. On the other hand, the activation energy for OxIn of Pd into the C-Cl bond of chloromethane is nearly 3 kcal/mol lower and amounts to -4.3 kcal/mol


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.