Article

Charge transfer interaction and terahertz studies of a nonlinear optical material L-glutamine picrate: A DFT study.

Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram-695 015, Kerala, India.
The Journal of Physical Chemistry A (impact factor: 2.95). 12/2010; 114(50):13055-64. DOI:10.1021/jp107414x pp.13055-64
Source: PubMed

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.

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Keywords

B3LYP density functional theory method
 
Charge transfer interaction
 
equilibrium geometry
 
frequency range
 
harmonic vibrational wavenumbers
 
intramolecular vibrations
 
natural bond orbital analysis
 
phonon modes
 
strong intramolecular hydrogen
 
Terahertz time-domain spectroscopy
 
vibrational modes
 
vibrational spectra
 

M Amalanathan