DFT study of α- And β-D-mannopyranose at the B3LYP/6-311++G** level

Carbohydrate Research

Volumn 340, Issue 3, 2005, Pages 459-468

  Appell, Michael ^a   Willett, J L ^a   Momany, Frank A ^a  

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

Author keywords

B3LYP 6 311++G**; Chair; Glucose; Hessian; Mannose; Relative free energy

Indexed keywords

ENTHALPY; ENTROPY; FREQUENCIES; OPTIMIZATION; PROBABILITY DENSITY FUNCTION;

ELECTRONIC ENERGY; HYDROXYMETHYL ROTAMERS; IN VACUO CALCULATIONS; MANNOPYRANOSE;

ORGANIC COMPOUNDS;

3 METHYLGLUCOSE; GLUCOSE DERIVATIVE; HYDROXYL GROUP; MANNOSE;

ANALYTIC METHOD; ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY; ENTHALPY; ENTROPY; GEOMETRY; PRIORITY JOURNAL; STATISTICAL SIGNIFICANCE;

CARBOHYDRATE CONFORMATION; MANNOSE; MOLECULAR STRUCTURE; THERMODYNAMICS;

EID: 13244284677     PISSN: 00086215     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carres.2004.12.010     Document Type: Article

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