B3LYP/6-311++G** study of monohydrates of α- and β-D-glucopyranose: Hydrogen bonding, stress energies, and effect of hydration on internal coordinates

Carbohydrate Research

Volumn 339, Issue 3, 2004, Pages 553-567

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

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

Author keywords

B3LYP 6 311++G**; Enthalpy; Entropy; Glucose; Hydrogen bonding; Monohydrate; Relative free energy

Indexed keywords

ENTHALPY; ENTROPY; FREE ENERGY; HYDRATION; HYDROGEN BONDS;

BOND LENGTH;

CARBOHYDRATES;

2 HYDROXYL HYDROGEN; ALPHA DEXTRO GLUCOPYRANOSE; BETA DEXTRO GLUCOPYRANOSE; CARBOHYDRATE; GLUCOSE DERIVATIVE; HYDROGEN; UNCLASSIFIED DRUG; WATER;

ARTICLE; ATOM; CALCULATION; CARBOHYDRATE ANALYSIS; CORRELATION ANALYSIS; CRYSTALLOGRAPHY; DATA BASE; ENERGY; ENTHALPY; ENTROPY; GEOMETRY; HYDRATION; HYDROGEN BOND; MOLECULE; NOMENCLATURE; PRIORITY JOURNAL; STRESS; STRUCTURE ANALYSIS; VIBRATION;

EID: 0842309180     PISSN: 00086215     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carres.2003.10.013     Document Type: Article

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