Spectroscopic, Electronic and Optical Properties of 4-Nitroimidazole using DFT Calculations
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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.
2013 ◽
Vol 114
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pp. 449-474
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2017 ◽
Vol 95
(5)
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pp. 580-589
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2019 ◽
Vol 19
(6)
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pp. 419-433
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2006 ◽
Vol 05
(03)
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pp. 595-608
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2020 ◽
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