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Potential transition-state analogs for glycosyltransferases. Design and DFT calculations of conformational behavior

✍ Scribed by Michal Raab; Stanislav Kozmon; Igor Tvaroška

Book ID: 108080226
Publisher: Elsevier Science
Year: 2005
Tongue: English
Weight: 278 KB
Volume: 340
Category: Article
ISSN: 0008-6215
DOI: 10.1016/j.carres.2005.01.041

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## Abstract Rate coefficients for the reaction of the hydroxyl radical with CF~3~CH~2~CH~3~ (HFC‐263fb) were computed using __ab initio__ methods, viz. MP2, G3MP2, and G3B3 theories between 200 and 400 K. Structures of the reactants in the ground state (GS) and transition state (TS) were optimized