• F. Liakath Ali Khan
• Fasiuddin G S

The synthesis of 6-nitro-2-(4-nitrophenyl)-1H-benzimidazole has been reported and characterized by FT-IR spectra in the region of 4000-400 cm-1.UV-visible spectroscopy,1H NMR experimental techniques. The theoretical studies such as molecular structure parameter, vibrational frequencies, electronic absorption spectra has been investigated using gas and solvent phase, HOMO-LUMO, molecular electrostatic potential (MEP) and natural bond orbital (NBO), of the title compound has been computed using the HF and DFT (B3LYP, B3PW91) methods wit 6-31+G (d, p) and 6-31++G (d, p) basis sets. 1H –NMR Gauge Including Atomic Orbital (GIAO) chemical were calculated using 6-311++ G (d, p) basis set. The vibrational wavenumber and the chemical shifts values were compared with the obtained experimental data of the title compound. The electronic properties were evaluated by TD-DFT methodology in different solutions and in gas-phase method using integral equation formalism of the polarisable continuum model (IEF-PCM) at B3LYP/6-311++G (d, p) basis set. HOMO-LUMO energy band gap has been determined. The inter molecular electronic interaction and the stabilization energy was determined using NBO analysis. In addition to this the antimicrobial evaluation of 6-nitro-2-(4-nitrophenyl)-1H-benzimidazole was also performed against some bacteria and fungi using Disc – diffusion method .The inhibition zone of growth was also determined for bacterial and fungal strain.

Benzimidazole, FT-IR, NMR, NBO, UV –Vis, DFT, Anti-microbial.

"Synthesis, spectroscopic studies, antimicrobial activity and theoretical studies of 6-nitro-2-(4-nitrophenyl)-1H-benzimidazole.", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 5, page no.249-261, May-2019, Available :http://www.jetir.org/papers/JETIR1905L35.pdf

"Synthesis, spectroscopic studies, antimicrobial activity and theoretical studies of 6-nitro-2-(4-nitrophenyl)-1H-benzimidazole.", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 5, page no. pp249-261, May-2019, Available at : http://www.jetir.org/papers/JETIR1905L35.pdf