Study of vibrational spectra and molecular structure of intermolecular hydrogen bonded 2-thiohydantoin using Density Functional Theory

► Density Functional Theory to study the effect of hydrogen bonding in 2-thiohydantoin. ► Experimental and theoretical UV, NMR and vibrational spectra of 2-thiohydantoin are investigated. ► A remarkable shift in the stretching frequencies of NH and CO bands on moving from isolated state to tetramer forms. ► The role of solvent effect in UV spectra using PCM-TD-DFT is analyzed.