Infrared spectra of Na+(APE)(H2O)n

PHYS 320

Amy L. Nicely, and James M. Lisy, Department of Chemistry, University of Illinois at Urbana-Champaign, 600 S. Mathews Ave., MC 712, Box 92-6, Urbana, IL 61801
The molecule 2-amino-1-phenyl ethanol (APE) serves as a building block for neurotransmitters such as ephedrine and adrenaline. Spectroscopic studies of APE, protonated APE and hydrated APE have been reported in the literature, but no group has studied the effects of a cation such as sodium. Because sodium is found in high concentrations in the bloodstream, a biologically relevant model of neurotransmitter hydration should include perturbations caused by the electrostatic attraction between the cation and the various functional groups present in the neurotransmitter. A combination of mass spectrometry and infrared spectroscopy is used to study the stepwise hydration of Na+(APE)(H2O)n cluster ions. This technique clearly shows that the presence of a sodium cation enhances the intramolecular hydrogen bond between the hydroxyl and amino groups in non-hydrated APE. A set of calculations performed at the B3LYP/6-31+G* level will be presented along with the spectroscopic results of the hydrated species.

PHYS Poster Session - Water Mediated Interactions
7:30 PM-10:00 PM, Wednesday, August 20, 2008 Pennsylvania Convention Center -- Hall C, Poster

8:00 PM-10:00 PM, Monday, August 18, 2008 Pennsylvania Convention Center -- Hall C, Sci-Mix

Division of Physical Chemistry

The 236th ACS National Meeting, Philadelphia, PA, August 17-21, 2008