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Volumn 132, Issue 20, 2010, Pages 6896-6897

Isotope effect, mechanism, and origin of catalysis in the decarboxylation of mandelylthiamin

Author keywords

[No Author keywords available]

Indexed keywords

BACK REACTION; ISOTOPE EFFECT; MTH REACTION; PYRIDINIUM; TRANSITION STATE;

EID: 77952559731     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja101775s     Document Type: Article
Times cited : (29)

References (19)
  • 8
    • 40549127108 scopus 로고    scopus 로고
    • The M06-2X calculations underestimate the free-energy barrier for the decarboxylation of model 1b versus experiment with MTh by 3 kcal/mol but were chosen for their general strong performance and ability to estimate aromatic stacking interactions. See: Zhao, Y. and Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157-167
    • (2008) Acc. Chem. Res. , vol.41 , pp. 157-167
    • Zhao, Y.1    Truhlar, D.G.2
  • 9
    • 77952556525 scopus 로고    scopus 로고
    • note
    • Enthalpic barriers were similar or higher in other calculations, e.g., 6.3 and 8.4 kcal/mol in MP2/6-311+G/PCM//M06-2X and B3LYP/6-31+G* calculations, respectively.
  • 19
    • 77952570670 scopus 로고    scopus 로고
    • Ph.D. Dissertation, University of Toronto
    • Ikeda, G. Ph.D. Dissertation, University of Toronto, 2008.
    • (2008)
    • Ikeda, G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.