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Vol. 33 No. 1 (2021): Vol 33 Issue 1

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

https://doi.org/10.14233/ajchem.2021.22922
S. Jeyavijayan
Department of Physics, Kalasalingam Academy of Research and Education, Anand Nagar, Krishnankoil-626126, India
Palani Murugan
Department of Physics, Dr. B.R. Ambedkar Institute of Technology, Port Blair-744103, India

Corresponding Author(s) : S. Jeyavijayan

sjeyavijayan@gmail.com

Asian Journal of Chemistry, Vol. 33 No. 1 (2021): Vol 33 Issue 1

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
Jeyavijayan, S., & Murugan, P. (2020). Spectroscopic, Electronic and Optical Properties of 4-Nitroimidazole using DFT Calculations. Asian Journal of Chemistry, 33(1), 83–88. https://doi.org/10.14233/ajchem.2021.22922
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