Open AccessSpectroscopic, Electronic and Optical Properties of 4-Nitroimidazole using DFT Calculations
Author(s) -
S. Jeyavijayan,
Palani Murugan
Publication year - 2020
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.22922
Subject(s) - chemistry , nitroimidazole , homo/lumo , natural bond orbital , density functional theory , molecule , mulliken population analysis , computational chemistry , raman spectroscopy , band gap , analytical chemistry (journal) , organic chemistry , materials science , physics , optics , optoelectronics
Theoretical and experimental vibrational spectra of 4-nitroimidazole were studied by FTIR, FT-Ramanspectroscopic techniques and density functional theory (DFT) method. The contributions of the differentmodes to each wavenumber were confirmed using total energy distribution (TED). The optimizedparameters and thermodynamic properties of 4-nitroimidazole have been computed. The charge transferinteractions of the molecule were explained from the small value of HOMO-LUMO energy gap. TheNBO analysis, Mulliken’s plot and MEP studies of the molecule have also been reported.