Vibrational absorption, vibrational circular dichroism and theoretical studies of methyl lactate molecules in solution phase and in argon matrices

Abstract

The infrared vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra of methyl lactate in carbon tetrachloride and methanol have been measured in the 1000-1800 cm-1 region. Noticeable changes due to the solute self-aggregation and solvent-solute intermolecular hydrogen-bonding in the reported spectra have been detected. A series of density functional theory (DFT/B3LYP/6-311++G**) and single point MP2/6-311++G** energy calculations have been performed to identify and to model the explicit hydrogen-bonded complex. Geometry search and optimization have been performed for the most stable conformers. The VA and VCD spectra of these complexes have been simulated and compared with the corresponding experimental spectra. A novel experimental apparatus has been set up in order to carry out Fourier transform infrared-VCD measurements in cold rare gas matrices. Some preliminary results obtained with this new setup and the challenges in these experiments are discussed.