title: Infrared multiple photon dissociation spectra of proton- and sodium ion-bound glycine dimers in the N-H and O-H stretching region.
abstract: The proton- and the sodium ion-bound glycine homodimers are studied by a combination of infrared multiple photon dissociation (IRMPD) spectroscopy in the N-H and O-H stretching region and electronic structure calculations. For the proton-bound glycine dimer, in the region above 3100 cm (-1), the present spectrum agrees well with one recorded previously. The present work also reveals a weak, broad absorption spanning the region from 2650 to 3300 cm (-1). This feature is assigned to the strongly hydrogen-bonded and anharmonic N-H and O-H stretching modes. As well, the shared proton stretch is observed at 2440 cm (-1). The IRMPD spectra for the proton-bound glycine dimer confirms that the lowest energy structure is an ion-dipole complex between N-protonated glycine and the carboxyl group of the second glycine. This spectrum also helps to eliminate the existence of any of the higher-energy structures considered. The IRMPD spectrum for the sodium ion-bound dimer is a much simpler spectrum consisting of three bands assigned to the O-H stretch and the asymmetric and symmetric NH 2 stretching modes. The positions of these bands are very similar to those observed for the proton-bound glycine dimer. Numerous structures were considered and the experimental spectrum agrees with the B3LYP/6-31+G(d,p) predicted spectrum for the lowest energy structure, two bidentate glycine molecules bound to Na (+). Though some of the structures cannot be completely ruled out by comparing the experimental and theoretical spectra, they are energetically disfavored by at least 20 kJ mol (-1).
authors.affiliation: Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador, Canada A1N 4T8.
authors.forename: Chad G
authors.initials: CG
authors.lastname: Atkins
authors.forename: Khadijeh
authors.initials: K
authors.lastname: Rajabi
authors.forename: Elizabeth A L
authors.initials: EA
authors.lastname: Gillis
authors.forename: Travis D
authors.initials: TD
authors.lastname: Fridgen
mesh_terms: D003198:Computer Simulation; D019281:Dimerization; D005998:Glycine / Q000737:chemistry*; D006860:Hydrogen Bonding; D007477:Ions / Q000737:chemistry; D008956:Models, Chemical; D009994:Osmolar Concentration; D017785:Photons; D012964:Sodium / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods
chemical_list: D007477:Ions; D012964:Sodium; D005998:Glycine