title: Correlation of structure and vibrational spectra of the zwitterion L-alanine in the presence of water: an experimental and density functional analysis.
abstract: Infrared vibrational spectra were collected along with the vibrational circular dichroism (VCD) spectra for the zwitterions alpha-D-alanine, alpha-L-alanine, alpha-D-mannose and alpha-L-mannose as potassium bromide (KBr) pressed samples. VCD for D- and L-alanine dissolved in water was also measured and compared against the spectra resulting from KBr pressed samples. The experimental data were compared against the ab initio B3LYP/6-31G* optimized geometry. The zwitterion structure of alpha-L-alanine was stabilized by the addition of water molecules. Computationally, beta-L-mannose was studied and resulting expected VCD bands assigned. We present the molecular structures resulting VCD spectra and infrared vibrational spectra from experimentation as compared with the computed results.
authors.affiliation: US Army Edgewood Research Development and Engineering Center, Aberdeen Proving Grounds, Aberdeen, MD 21010-5423, USA. mwellzy@sbccom.apgea.army.mil
authors.forename: Michael W
authors.initials: MW
authors.lastname: Ellzy
authors.forename: James O
authors.initials: JO
authors.lastname: Jensen
authors.forename: Hendrik F
authors.initials: HF
authors.lastname: Hameka
authors.forename: Jack G
authors.initials: JG
authors.lastname: Kay
mesh_terms: D000409:Alanine / Q000737:chemistry*; D002942:Circular Dichroism; D013055:Spectrophotometry, Infrared; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D000409:Alanine