Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives

摘要

Computations by density functional theory (DFT) method are performed on a series of di-1H-1,3,4-triazole derivatives with different sub-stituents and linkages. The heat of formation (HOF ) is predicted by the designed isodesmic reactions. The predicted results reveal that eN3 and eN]Ne groups are effective structural units for increasing the HOF values of the di-1H-1,3,4-triazole derivatives. The HOMOeLUMO gap is affected by the substituents and linkage groups. Detonation performance is evaluated using the KamleteJacobs approach based on the calculated density and HOF. The results indicate that eNO2, eNF2, eNHe, eNHeNHe and eN]Ne groups are helpful for enhancing the detonation properties of di-1H-1,3,4-triazole derivatives. The bond dissociation energy and bond order of the weakest bonds are analyzed to investigate their stability. It is observed that the eCH2e, eCH2eCH2e and eCH]CHe groups are effective structural units for improving the stabilities of these derivatives. Considering the detonation performance and the stability, five compounds are screened as the potential candidates for high energy density materials.