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United States Department of Agriculture

Agricultural Research Service

Title: Ir Spectra by Dft for Glucose and Its Epimers: a Comparison Between Vacuum and Solvated Spectra

item Bosma, Wayne - BRADLEY UNIV/CHEM DEPT
item Schnupf, Udo
item Willett, Julious
item Momany, Frank

Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: June 15, 2007
Publication Date: August 23, 2007
Citation: Bosma, W., Schnupf, U., Willett, J.L., Momany, F.A. 2007. IR SPECTRA BY DFT FOR GLUCOSE AND ITS EPIMERS: A COMPARISON BETWEEN VACUUM AND SOLVATED SPECTRA. Meeting Abstract. xx.

Technical Abstract: Infrared spectra were calculated for the low energy geometry optimized structures of glucose and all of its epimers, at B3LYP/6-311++G** level of theory. Calculations were performed both in vacuo and using the COSMO solvation method. Frequencies, zero point energies, enthalpies, entropies, and relative energies are reported at the harmonic level of theory. Both alpha and beta anomers were examined for each epimer, with all possible combinations of hydroxymethyl rotamers (gg,gt, or tg) and hydroxyl orientation (clockwise or counter-clockwise). Specific vibrational frequency ranges have been identified as fingerprint regions for the epimers. A comparison of the frequency shifts in the calculated infrared spectra between the vacuum structures and solvated (COSMO) structures will be presented. In addition, the variance in the infrared spectra between epimers will be discussed. Comparison is made to recent spectroscopic experiments on glucose and its epimers.

Last Modified: 4/22/2015
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