EXAMINATION OF H$_2$CO--X$^+$ AND NH$_2$CH$_2$COOH--X$^+$ COMPLEXES [X$^+$ = Li$^+$, Na$^+$, K$^+$] USING ELECTRONIC STRUCTURE THEORY
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Publisher:Ohio State University
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 H$_2$CO and NH$_2$CH$_2$COOH. 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 H$_2$CO--Li$^+$ is twice that in bare H$_2$CO. 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.
Author Institution: Department of Chemistry, The Ohio State University, Columbus, OH 43210