Examination of H_2CO--X^+ and NH_2CH_2COOH--X^+ Complexes [X^+ = Li^+, Na^+, K^+] Using Electronic Structure Theory

Details Examination of H_2CO--X^+ and NH_2CH_2COOH--X^+ Complexes [X^+ = Li^+, Na^+, K^+] Using Electronic Structure Theory Examination of H_2CO--X^+ and NH_2CH_2COOH--X^+ Complexes [X^+ = Li^+, Na^+, K^+] Using Electronic Structure Theory

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..conferb02l&link_type=abstract

"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec

Biology

Quantitative Biology

Biomolecules

Mini-Symposium: Biomolecules And Cluster Ions

Scientific paper

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_2CO and NH_2CH_2COOH. 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_2CO--Li^+ is twice that in bare H_2CO. 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.

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