title: A DFT study of aminonitroimidazoles.
abstract: Density functional theory (DFT) calculations at the B3LYP/aug-cc-pVDZ level were performed to explore the geometric and electronic structures, band gaps, thermodynamic properties, densities and performances of aminonitroimidazoles. The calculated performance properties, stabilities and sensitivities of the model compounds appear to be promising compared with those of the known explosives 2,4-dinitro-1H-imidazole (2,4-DNI), 1-methyl-2,4,5-trinitroimidazole (MTNI), hexahydro-1,3,5-trinitro-1,3,5-triazinane (RDX), and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocane (HMX). The position of the NH(2) or the number of NO(2) groups on the diazole presumably determines the structure, heat of formation, stability, sensitivity, density and performance of the compound.
authors.affiliation: Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Hyderabad 500 046, India. rpiitb@hotmail.com
authors.forename: P
authors.initials: P
authors.lastname: Ravi
authors.forename: Girish M
authors.initials: GM
authors.lastname: Gore
authors.forename: Surya P
authors.initials: SP
authors.lastname: Tewari
authors.forename: Arun K
authors.initials: AK
authors.lastname: Sikder
mesh_terms: D053834:Explosive Agents / Q000737:chemistry*; D006358:Hot Temperature; D008962:Models, Theoretical; D009593:Nitroimidazoles / Q000737:chemistry*; D013046:Specific Gravity; D013816:Thermodynamics
chemical_list: D053834:Explosive Agents; D009593:Nitroimidazoles