Fareghi-Alamdari, Reza; Zandi, Farzad; Keshavarz, Mohammad Hossein published an article in 2015, the title of the article was A New Model for Prediction of One Electron Reduction Potential of Nitroaryl Compounds.Quality Control of 2-Nitro-1H-benzo[d]imidazole And the article contains the following content:
This paper introduces a simple model for prediction of one electron reduction potential [E(RNO2/R鈥O2-)] of various nitroaryl compounds The new method uses energy difference between HOMO (HOMO) and LUMO (LUMO) in gas phase at the B3LYP/6-311++G** level (螖EHOMO-LUMO) and some structural parameters. It was used for 35 nitroaryl compounds including nitrobenzenes, nitrofurans, 2-nitroimidazoles, 4-nitroimidazoles, 5-ninuintidazoles, nitroazaindoles, nitroacridines, and miscellaneous nitroaryl compounds The root mean square (rms) percent deviation and the average absolute error of predictions of E(RNO2/R鈥O2-) relative to experiment were decreased from 12.4 % and 0.42 V to 3.5 % and 0.11 V, resp., upon consideration of several structural parameters. Increment of the value of 螖EHOMO-LUMO and inclusion of specific polar groups can increase thermodn. stability of these compounds The experimental process involved the reaction of 2-Nitro-1H-benzo[d]imidazole(cas: 5709-67-1).Quality Control of 2-Nitro-1H-benzo[d]imidazole
The Article related to aromatic nitrate one electron reduction potential energy gap, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Quality Control of 2-Nitro-1H-benzo[d]imidazole
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem