Theoretical Studies on Molecular and Explosive Properties of 4,4/,5,5/-Tetranitro-2,2/-bi-lH-imidazole (TNBI)

摘要

We performed theoretical studies to predict the molecular structure,molecular properties,and explosive performance of 4,4',5,5'-tetranitro-2,2'-bi-lH-imidazole (TNBI).High levels of ab initio and density functional theories were employed to predict the molecular structure of TNBI.Predicted TNBI structure was in good agreement with that observed by X-ray crystallography.Heat of formation in the solid phase at 298 K was predicted to be 270.3 kJ/mol.Density of TNBI was predicted to be 1.919-1.956 g/ cm~3 depending upon the parameter sets of group additivity method.By using these values as input data,we estimated detonation velocity and C-J pressure to be 8.69-8.80 km/s and 34.5-36.1 GPa,respectively.Impact sensitivity of TNBI was predicted to be 33 cm.