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Volumn 136, Issue 27, 2014, Pages 9556-9559

How cinchona alkaloid-derived primary amines control asymmetric electrophilic fluorination of cyclic ketones

Author keywords

[No Author keywords available]

Indexed keywords

ALKALOIDS; AMINES; FLUORINATION; HALOGENATION; KETONES; METABOLITES;

EID: 84904012642     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja504714m     Document Type: Article
Times cited : (61)

References (58)
  • 54
    • 79251525568 scopus 로고    scopus 로고
    • For TS-6a and TS-6b, the δδ G values calculated using B3LYP-D3(BJ)/def2-TZVPP-IEF-PCM single-point energies and fully optimized B3LYP-D3(BJ)/TZVP-IEF-PCM geometries and thermal corrections are 0 and 6.5 kcal/mol, respectively. This confirms that B3LYP/6-31G(d) yields adequate TS geometries to be used in energy calculations with a dispersion-inclusive functional and a larger basis set. See also
    • For TS-6a and TS-6b, the δδ G values calculated using B3LYP-D3(BJ)/def2-TZVPP-IEF-PCM single-point energies and fully optimized B3LYP-D3(BJ)/TZVP-IEF-PCM geometries and thermal corrections are 0 and 6.5 kcal/mol, respectively. This confirms that B3LYP/6-31G(d) yields adequate TS geometries to be used in energy calculations with a dispersion-inclusive functional and a larger basis set. See also: Simón, L.; Goodman, J. M. Org. Biomol. Chem. 2011, 9, 689
    • (2011) Org. Biomol. Chem. , vol.9 , pp. 689
    • Simón, L.1    Goodman, J.M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.