			15min:

EXAMINATION OF H₂CO--X⁺ AND NH₂CH₂COOH--X⁺ COMPLEXES [X⁺ = Li⁺, Na⁺, K⁺] USING ELECTRONIC STRUCTURE THEORY.

ANNIE L. LESIAK, SAMANTHA HORVATH AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

Infrared spectroscopy is a powerful tool for studying molecular structure as changes in the frequency and intensity of infrared transitions provide a way to probe environment effects on molecular systems. In this study we investigate how the frequency and intensity of the C=O stretch vibration of formaldehyde and glycine change upon the introduction of alkali metal cations. Specifically we focus on the complexes of Li⁺, Na⁺, and K⁺ with H₂CO and NH₂CH₂COOH. There is evidence of small changes in the harmonic C=O stretch frequency; however, the changes in intensity are much larger. For example the intensity of the C=O stretch in H₂CO--Li⁺ is twice that in bare H₂CO. The ultimate goal of this work is to determine how the sensitivity of the C=O stretch vibration is affected by the particular alkali metal cation as well as the geometry of the complex. All calculations in this study were performed using Gaussian03 at the MP2/6-311G^* level of theory/basis set.