Terahertz Spectroscopy and Molecular Modeling of Barbituric Acid

摘要: The well-resolved terahertz (THz) absorption spectrum of barbituric acid has been investigated using time-domain spectroscopy. Four distinct THz spectral features and two shoulder peaks were observed in the range 10–124 cm–1. A complete analysis was performed with density functional theory, which provided an excellent agreement between solid-state simulation experiment. indicates that six experimental at low temperature consist nine infrared-active vibrational modes. Further simulations based on hydrogen-bond isotopologues to study involvement hydrogen bonds collective feature 118.0 cm–1 mainly stems from vibration dimer (m) while 102.0 109.6 primarily come vibrations linear (n). results may be useful for monitoring molecular reaction industrial production according state bonds.