Structure and vibrations of glutathione studied by vibrational spectroscopy and density functional theory.

The vibrational properties of glutathione have been investigated by infrared absorption and Raman spectroscopic techniques, and density functional theory calculations at the B3LYP/6-31+G(d,p) level. Assignments of all the experimentally observed vibrational bands have been done with the help of simulated vibrational spectra and potential energy distribution calculations of glutathione water cluster, which includes the effect of hydrogen bonding. Optimized molecular parameters of energy minimized structure have been compared with the available experimental values.

Vibrational and electronic spectroscopic studies of melatonin.

We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm(-1) regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations.