Carbon: Science and Technology (Jun 2019)
Molecular design and property prediction of poly nitro pyrrolidine derivatives as high energy materials
Abstract
Four new molecules 1,3,5-trinitrooctahydropyrrolo[3,4-d]imidazole (1), 1,4,6-trinitrooctahydro-1H-pyrrolo[3,4-b]pyrazine (2), tetranitrodecahydropyrrolo [3, 4-f] [1, 3, 5] triazepine (3), 1,2-dinitro-4-(3-nitro-1,3-diazetidin-1-yl)pyrazolidine-3,5-dione (4) were designed and studied the theoretical properties using DFT calculations. All the four molecules were found to exhibit better or comparable properties with the commercially available, widely used explosives RDX, HMX and useful for propellant and explosive applications.