Theoretical estimation of the sublimation enthalpy of azoles was written by Baraboshkin, N. M.;Stratulat, A.-M.;Pivina, T. S.. And the article was included in Russian Chemical Bulletin in 2021.Name: 1-Methyl-4-nitroimidazole This article mentions the following:
The crystal structures of number of azoles were modeled using the quantum chem. and Atom-Atom potential methods. The crystal packing was carried out by the local minimization of the crystal structure in the exptl. space group, for which purpose the energy of the crystalline lattice was described by a set of van der Waals interactions in the form of the Buckingham 6-exp potential and Coulomb electrostatic interactions. The enthalpies of sublimation of the calculated and exptl. crystals are satisfactorily consistent. The prediction for the compounds with earlier unknown enthalpies of sublimation was performed on the basis of the obtained data. In the experiment, the researchers used many compounds, for example, 1-Methyl-4-nitroimidazole (cas: 3034-41-1Name: 1-Methyl-4-nitroimidazole).
1-Methyl-4-nitroimidazole (cas: 3034-41-1) 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 derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.Name: 1-Methyl-4-nitroimidazole
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem