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Volumn 25, Issue 16, 2006, Pages 4030-4033

Understanding the relative easiness of oxidative addition of aryl and alkyl halides to palladium(0)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYLATION; OXIDATION; PALLADIUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; THERMODYNAMIC PROPERTIES;

EID: 33746866282     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om060236x     Document Type: Article
Times cited : (140)

References (51)
  • 35
    • 33746920686 scopus 로고    scopus 로고
    • note
    • See the Supporting Information for more computational details.
  • 39
    • 36549092018 scopus 로고
    • 2 + 2, 2_TS, and 2_Prod are 0.0, 24.6, and -10.7 kcal/mol, respectively, while using the larger basis set, the relative electronic energies are 0.0, 25.4, and -13.2 kcal/mol, respectively. For SDDALL, see: (a) Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866.
    • (1987) J. Chem. Phys. , vol.86 , pp. 866
    • Dolg, M.1    Wedig, U.2    Stoll, H.3    Preuss, H.4
  • 41
    • 0033515394 scopus 로고    scopus 로고
    • 3 ligands does not affect the addition barriers. The geometry around the metal center in each of the transition states also does not change much. The results are understandable because these oxidative addition reactions have early transition states. For references of the ONIOM method, see: (a) Dapprich, S.; Komáromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. J. Mol. Struct. (THEOCHEM) 1999, 462, 1.
    • (1999) J. Mol. Struct. (THEOCHEM) , vol.462 , pp. 1
    • Dapprich, S.1    Komáromi, I.2    Byun, K.S.3    Morokuma, K.4    Frisch, M.J.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.