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United States Department of Agriculture

Agricultural Research Service

Title: Dft Study of Hydrated Carbohydrates: the Elusive Hessian

item Momany, Frank
item Appell, Michael
item Willett, Julious

Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: February 2, 2004
Publication Date: June 2, 2004
Citation: Momany, F.A., Appell, M.D., Willett, J.L. 2004. Dft study of hydrated carbohydrates: the elusive hessian. {abstract} p. 147.

Technical Abstract: Water molecules were placed around several different carbohydrate molecules and the geometry optimized at the B3LYP/6-311++G** level of theory. Our interest was to obtain equilabrated structures that could be used to determine thermodynamic parameters such as the zero point energy, enthalpy, entropy, and Gibbs free energy. The resulting free energy was then used to determine approximately anomeric ratios for alpha and beta glucose hydrates, stability of cellobiose hydrate conformations, and hydroxymethyl rotamer populations. The evaluation of the Hessian becomes very complicated for these complex weakly bound structures and the methods for obtaining an accurate Hessian will be described and compared.

Last Modified: 4/18/2015
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