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United States Department of Agriculture

Agricultural Research Service

Title: B3lyp/6-311++g**study of Conformational Preferences and Thermodynamic Properties of Disaccharides

item Appell, Michael
item Cote, Gregory
item Dunlap, Christopher
item Willett, Julious
item Momany, Frank

Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: August 5, 2004
Publication Date: October 18, 2004
Citation: Appell, M.D., Cote, G.L., Dunlap, C.A., Willett, J.L., Momany, F.A. 2004. B3lyp/6-311++g**study of conformational preferences and thermodynamic properties of disaccharides [abstract]. American Chemical Society. 189:413.

Technical Abstract: A conformational investigation of selected disaccharides of glucopyranose has been undertaken in an attempt to understand the effects of geometries on energies and thermodynamic properties. The disaccharides investigated exhibit a range of activities for the alternansucrase enzyme. Density functional geometry optimizations were carried out at the B3LYP/6-311++G** level of theory in vacou. Several conformations of maltose, gentiobiose, a-D-Glcp(1-4)L-Glcp, and trehalose were investigated. The zero point vibrational energy (ZPVE), enthalpy (H), entropy (S), and relative free energy (G) were calculated from frequencies obtained by an analytical hessian calculation. The conformational preferences will be discussed, and a comparison with experimental results will be made. B-Maltose was found to be lowest in energy, corrected energy, and free energy.

Last Modified: 4/18/2015