Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 4897-25-0, is researched, Molecular C4H4ClN3O2, about Investigation of molecular structure, vibrational, electronic, NMR and NBO analysis of 5-chloro-1-methyl-4-nitro-1H-imidazole (CMNI) using ab initio HF and DFT calculations, the main research direction is mol structure vibrational electronic NMR NBO analysis chloromethylnitroimidazole.Quality Control of 5-Chloro-1-methyl-4-nitroimidazole.
This study represents the vibrational, electronic, NMR, NLO and structural aspects of 5-chloro-1-methyl-4-nitro-1H-imidazole (CMNI). A detailed interpretation of the FT-IR, FT-Raman, UV and NMR spectra were reported. Theor. calculations were performed by ab initio HF and d. functional theory (DFT)/B3LYP method using 6-311+G(d,p) basis sets. The electronic properties was also studied and the most prominent transition corresponds to π → π*. The lower frontier orbital gap of CMNI explains the eventual charge transfer interaction taking place within the mol. The stability and charge delocalization of the mol. was studied by natural bond orbital (NBO) anal. CMNI exhibited good nonlinear optical activity that was 11 times greater than that of urea. In addition, a mol. electrostatic potential map (MEP) of the title compound was studied for predicting the reactive sites.
I hope my short article helps more people learn about this compound(5-Chloro-1-methyl-4-nitroimidazole)Quality Control of 5-Chloro-1-methyl-4-nitroimidazole. Apart from the compound(4897-25-0), you can read my other articles to know other related compounds.
Reference:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts