In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called A new look into the quantum chemical and spectroscopic investigations of 5-chloro-1-methyl-4-nitroimidazole, published in 2014-05-05, which mentions a compound: 4897-25-0, mainly applied to chloromethylnitroimidazole IR Raman vibrational assignment DFT; 5-Chloro-1-methyl-4-nitroimidazole; DFT; FT-Raman; FTIR; Fukui functions; NMR, Recommanded Product: 4897-25-0.
Optimized geometrical structural parameters, harmonic vibrational frequencies, natural bonding orbital anal. and frontier MOs are determined by B3LYP and B3PW91 methods. The exact geometry of 5-chloro-1-methyl-4-nitroimidazole is determined through conformational anal. The exptl. observed IR and Raman bands have been assigned and analyzed. The 13C and 1H NMR chem. shifts of the compound are investigated. The total electron d. and mol. electrostatic potentials are determined The electrostatic potential (electron + nuclei) distribution, mol. shape, size and dipole moments of the mol. have been displayed. The energies of the frontier MOs and LUMO-HOMO energy gap are measured. The possible electronic transitions of the mol. are studied by TD-DFT method along with the UV-Visible spectrum. The structure-activity relationship of the compound is also investigated by conceptual DFT methods.
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Reference:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts