DFT calculations of the anomeric and exo-anomeric effect of the hydroperoxy and peroxy groups

Carbohydrate Research

Volumn 343, Issue 9, 2008, Pages 1463-1472

  Kośnik, Wioletta ^a   Bocian, Wojciech ^a   Chmielewski, Marek ^a   Tvaroška, Igor ^b  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Poland)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

Anomeric effect; DFT calculations; Exo anomeric effect; Gibbs free energy; Glycosyl hydroperoxides; Hydrogen bonds

Indexed keywords

COMPUTATION THEORY; GIBBS FREE ENERGY; HYDROGEN BONDS; SUBSTITUTION REACTIONS;

ANOMERIC EFFECT; EXO-ANOMERIC EFFECT; GLYCOSYL HYDROPEROXIDES;

DENSITY FUNCTIONAL THEORY;

2 DEOXYGALACTOPYRANOSE; 2 DEOXYGLUCOPYRANOSE; ANION; HYDROPEROXIDE; HYDROXYL GROUP; MONOSACCHARIDE; PEROXIDE;

ARTICLE; CALCULATION; ELECTRICITY; ENERGY; HYDROGEN BOND; PRIORITY JOURNAL; PROTON TRANSPORT;

ANIONS; HYDROGEN BONDING; HYDROGEN PEROXIDE; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; PEROXIDES;

EID: 44249093439     PISSN: 00086215     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carres.2008.03.032     Document Type: Article

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