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Volumn 127, Issue 40, 2005, Pages 13754-13755

Computational study of the mechanism of cyclometalation by palladium acetate

Author keywords

[No Author keywords available]

Indexed keywords

PALLADIUM ACETATE;

EID: 26444441381     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja052047w     Document Type: Article
Times cited : (660)

References (30)
  • 25
    • 0004133516 scopus 로고    scopus 로고
    • Gaussian, Inc: Pittsburgh, PA
    • Frisch, M et al. Gaussian 98, revision A.11.4; Gaussian, Inc: Pittsburgh, PA, 2001. Calculations used the BP86 functional. Pd was described using the Stuttgart RECPs and the associated basis sets; 6-31G** basis sets were used for C, N, O, and H atoms. Quoted energies include a correction for zero-point energies. See Supporting Information for full details.
    • (2001) Gaussian 98, Revision A.11.4
    • Frisch, M.1
  • 26
    • 26444473392 scopus 로고    scopus 로고
    • note
    • While the C-H bond activation step is rate-determining in chloroform, the kinetics are very different in acetic acid. Our calculations should, therefore, only be taken to represent the situation in low polarity media.
  • 27
    • 26444594112 scopus 로고    scopus 로고
    • note
    • Full details, including all stationary points, are illustrated in Figures S1 and S2 in the Supporting Information.
  • 28
    • 26444484083 scopus 로고    scopus 로고
    • note
    • 4-X) species were 15.0 (X = Cl), 14.2 (X = H), and 13.2 (X = Me).
  • 30
    • 26444619919 scopus 로고    scopus 로고
    • note
    • nPr indicate that alkyl-C-H activation proceeds with a barrier of only 20 kcal/mol.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.