Charge transfer interaction and terahertz studies of a nonlinear optical material L-glutamine picrate: A DFT study.
ABSTRACT Charge transfer interaction, vibrational spectra, and DFT computation of l-glutamine picrate has been analyzed. The equilibrium geometry, bonding features, and harmonic vibrational wavenumbers have been investigated with the help of B3LYP density functional theory method. The natural bond orbital analysis confirms the occurrence of strong intramolecular hydrogen bonding in the molecule. Terahertz time-domain spectroscopy was used to detect the absorption spectra in the frequency range from 0.025 to 2.8 THz. The vibrational modes found in molecular crystalline materials should be described as phonon modes with strong coupling to the intramolecular vibrations.