A new mechanism for the Favorskii rearrangement

Organic and Biomolecular Chemistry

Volumn 6, Issue 17, 2008, Pages 3109-3117

  Tsuchida, Noriko ^a   Yamazaki, Shoko ^a   Yamabe, Shinichi ^a  

^a NARA UNIVERSITY OF EDUCATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

MECHANISMS;

METHOXIDE IONS; RATE-DETERMINING STEP; REACTION CHANNELS; REACTION SYSTEMS; SOLVENT MOLECULES;

RATE CONSTANTS;

EID: 49549120386     PISSN: 14770520     EISSN: None     Source Type: Journal    
DOI: 10.1039/b806577b     Document Type: Article

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37. -1). They do not include the SCRFsolvent effect, and probably the effectwould lower the energy. SCRF=dipole containing MP2/6-311++G(d,p) calculations could not be carried out. Since TS2B involves scission of only the C-l bond, it cannot be rate-determining. Besides the solvent effect, the MP2/6-311++G(d,p) TS might be somewhat different from the B3LYP ones