B3LYP/6-311++G** geometry-optimization study of pentahydrates of α- and β-D-glucopyranose

Carbohydrate Research

Volumn 340, Issue 9, 2005, Pages 1638-1655

  Momany, Frank A ^a   Appell, Michael ^a   Willett, J L ^a   Bosma, Wayne B ^b  

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

^b BRADLEY UNIVERSITY   (United States)

Author keywords

B3LYP 6 311++G**; Entropy; Glucose; Hydrogen bonds; Pentahydrates; Relative free energy

Indexed keywords

ENTHALPY; ENTROPY; FREE ENERGY; GLUCOSE; HYDRATES; HYDROGEN BONDS; OPTIMIZATION; THERMODYNAMIC PROPERTIES;

ELECTRONIC ENERGY; GLUCOSE-WATER COMPLEXES; HYDROXYMETHYL POPULATION; PENTAHYDRATES;

ENZYME KINETICS;

ALPHA GLUCOPYRANOSE; BETA DEXTRO GLUCOPYRANOSE; CARBOHYDRATE DERIVATIVE; GLUCOSE; GLUCOSE DERIVATIVE; UNCLASSIFIED DRUG; WATER;

ALGORITHM; ARTICLE; CALCULATION; CARBOHYDRATE ANALYSIS; DENSITY FUNCTIONAL THEORY; ENERGY; ENTHALPY; ENTROPY; GEOMETRY; HYDROGEN BOND; MOLECULAR INTERACTION; PRIORITY JOURNAL; THERMODYNAMICS;

GLUCOSE; MOLECULAR CONFORMATION; THERMODYNAMICS; WATER;

EID: 20444413808     PISSN: 00086215     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carres.2005.04.020     Document Type: Article

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