B3LYP/6-311++G** study of α- and β-D-glucopyranose and 1,5-anhydro-D-glucitol: 4C1 and 1C 4 chairs, 3,OB and B3,O boats, and skew-boat conformations

Carbohydrate Research

Volumn 339, Issue 3, 2004, Pages 537-551

  Appell, M ^a   Strati, G ^a   Willett, J L ^a   Momany, F A ^a  

^a NATIONAL CENTER FOR AGRICULTURAL UTILIZATION RESEARCH   (United States)

Author keywords

B3LYP 6 311++G**; Boat; Glucose; Relative free energy; Skew; Transition state

Indexed keywords

ENTHALPY; ENTROPY; GIBBS FREE ENERGY;

ELECTRONIC ENERGY;

CARBOHYDRATES;

1,5 ANHYDROSORBITOL; ALPHA DEXTRO GLUCOPYRANOSE; BETA DEXTRO GLUCOPYRANOSE; GLUCOSE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CONFORMATION; ENERGY; ENTHALPY; ENTROPY; GEOMETRY; PHASE TRANSITION; PRIORITY JOURNAL; STRUCTURE ANALYSIS;

EID: 0842309181     PISSN: 00086215     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carres.2003.10.014     Document Type: Article

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