Quantum chemical study on nitroimidazole, polynitroimidazole and their methyl derivatives was written by Su, Xinfang;Cheng, Xinlu;Meng, Chuanmin;Yuan, Xiaoli. And the article was included in Journal of Hazardous Materials in 2009.Recommanded Product: 3034-41-1 This article mentions the following:
The insensitive explosive candidates, nitroimidazoles, polynitroimidazoles and their Me derivatives, are studied using d. functional theory (DFT). The homolytic bond dissociation energies (BDEs) corresponding to -NO2 group removal from C or N site on imidazole ring were calculated at B3P86/6-311G** level, and the weakest bond has been determined A correlation is developed between impact sensitivity h50 and the ratio (BDE/E) of the weakest bond BDE to the total energy E, and we extrapolate this relation to predict the impact sensitivities for compounds where experiments are not available. It is found that most of the title compounds are insensitive towards impact stimuli with their h50 >60.0 cm. Heats of formation (HOFs) for the 21 title compounds at 298 K in gas are also determined both at B3LYP/6-311G** and B3P86/6-311G** levels using isodesmic work reactions. The calculated BDEs and HOFs consistently indicate that C-nitro-substituted imidazole is more stable than the corresponding N-substituted one, and the introduction of Me on C increases the stability whereas the Me attached to N atom decreases the stability. In the experiment, the researchers used many compounds, for example, 1-Methyl-4-nitroimidazole (cas: 3034-41-1Recommanded Product: 3034-41-1).
1-Methyl-4-nitroimidazole (cas: 3034-41-1) belongs to imidazole derivatives. Imidazole is a heterocyclic compound with a five-membered planar ring. It is amphoteric and highly polar. Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.Recommanded Product: 3034-41-1
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem