Spectroscopic, Electronic and Optical Properties of 4-Nitroimidazole using DFT Calculations

S. Jeyavijayan1,* and Palani Murugan2

1Department of Physics, Kalasalingam Academy of Research and Education, Anand Nagar, Krishnankoil-626126, India

2Department of Physics, Dr. B.R. Ambedkar Institute of Technology, Port Blair-744103, India

*Corresponding author: E-mail: sjeyavijayan@gmail.com

Abstract

Theoretical and experimental vibrational spectra of 4-nitroimidazole were studied by FTIR, FT-Raman spectroscopic techniques and density functional theory (DFT) method. The contributions of the different modes to each wavenumber were confirmed using total energy distribution (TED). The optimized parameters and thermodynamic properties of 4-nitroimidazole have been computed. The charge transfer interactions of the molecule were explained from the small value of HOMO-LUMO energy gap. The NBO analysis, Mulliken’s plot and MEP studies of the molecule have also been reported.

Keywords

4-Nitroimidazole, Total energy distribution, DFT calculations, FT-Raman.

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