|Willett, Julious - Jl|
Submitted to: Meeting Abstract
Publication Type: Abstract Only
Publication Acceptance Date: 1/20/2007
Publication Date: 3/27/2007
Citation: Bosma, W., Schnupf, U., Willett, J.L., Momany, F.A. 2007. ANALYSIS OF OH STRETCHING FREQUENCIES IN GLUCOSE AND GLUCOSE MONOHYDRATES CALCULATED BY DFT: ROTOMER AND WATER PLACEMENT EFFECTS ON THE CALCULATED SPECTRUM. Meeting Abstract. xx. Interpretive Summary:
Technical Abstract: Infrared spectra were calculated for glucose molecules and glucose monohydrate complexes, based on geometry optimization at the B3LYP/6-311++G** level of theory. Alpha and Beta anomers were considered, with all possible combinations of hydroxymethyl rotamer (gg,gt, or tg) and hydroxyl orientation (clockwise or counter-clockwise). In addition, all possible single-donor single-accepter hydration sites were explored for the glucose-water complexes. A signature redshift was observed for all the tg rotamers (less than 30 cm -1) and a separate redshift (also less than 30 cm -1) was found to characterize the Alpha anomers. New peaks occur in the monohydrates due to coupling of the water symmetric stretch to the hydrogen-bond donor hydroxyl group on glucose. The extent to which these peaks are conformation-dependent depends strongly on the location of the water molecule. Comparison will be made to recent gas-phase spectroscopic experiments on glucose derivatives and their monohydrates.