Theoretical and experimental studies on 2-(2-methyl-5-nitro-1-imidazolyl)ethanol

Abstract

KEYWORDSIn this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra, natural bond orbital (NBO) and UV spectral analysis of [2-(2methyl-5-nitro-1-imidazolyl) ethanol] (Metronidazole-MTD). The FT-IR solid phase (4000-400 cm -1 ) liquid phase, and FT-Raman spectra (3500-50 cm -1 ) of MTD were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of MTD in the ground state have been calculated using the density functional met…