MA Cong-ming, HOU Ke-hui, LIU Zu-liang, YAO Qi-zheng
Chinese Journal of Explosives & Propellants. 2015, 38(6):
32-38.
The molecular geometries, electronic structures,theoretical density and heat of formation of nitro derivatives of pyrido-dicycloureas were obtained by Gaussian 03 program at DFT-B3LYP/6-31G** level. The values of detonation velocity and detonation pressure were obtained using KamletJacobs equations. Results show that the compounds 1,3,5,7-tetranitro-5,7-dihydrodiimidazo-[4,5-b:4′,5′-e]pyridine-2,6(1H,3H)dione and 8-amino-1,3,5,7-tetranitro-5,7-dihydrodiimidazo[4,5-b:4′,5′-e]-pyridine-2,6(1H,3H)-dione have good detonation properties, but the structures of compounds 1,3,5,7-tetranitro-2,6-dioxo-1,2,3,5,6,7-hexahydrodiimidazo[4,5-b:4′,5′-e]pyridine-4-oxide,1,3,5,7,8-pentanitro-2,6dioxo-1,2,3,5,6,7-hexahydrodiimidazo[4,5-b:4′,5′-e]pyridine-4-oxide and 8-amino-1,3,5,7-tetranitro-2,6-dioxo-1,2,3,5,6,7-hexahydro diimidazo[4,5-b:4′,5′-e]pyridine-4-oxide are unstable. The molecular symmetry, steric hindrance and hydrogen bonds are three main factors affecting their molecular stability.