A New Model for Prediction of One Electron Reduction Potential of Nitroaryl Compounds was written by Fareghi-Alamdari, Reza;Zandi, Farzad;Keshavarz, Mohammad Hossein. And the article was included in Zeitschrift fuer Anorganische und Allgemeine Chemie in 2015.COA of Formula: C5H5N3O4 This article mentions the following:
This paper introduces a simple model for prediction of one electron reduction potential [E(RNO2/R•NO2–)] 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 (ΔEHOMO-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•NO2–) 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 ΔEHOMO-LUMO and inclusion of specific polar groups can increase thermodn. stability of these compounds In the experiment, the researchers used many compounds, for example, 2-(2-Nitro-1H-imidazol-1-yl)acetic acid (cas: 22813-32-7COA of Formula: C5H5N3O4).
2-(2-Nitro-1H-imidazol-1-yl)acetic acid (cas: 22813-32-7) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. Imidazole is incorporated into many important biological compounds. The most pervasive is the amino acid histidine, which has an imidazole side-chain. Histidine is present in many proteins and enzymes, e.g. by binding metal cofactors, as seen in hemoglobin.COA of Formula: C5H5N3O4
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem