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Computations by density functional theory(DFT) method are performed on a series of di-1H-1,3,4-triazole derivatives with different substituents and linkages. The heat of formation(HOF) is predicted by the designed isodesmic reactions. The predicted results reveal that eN 3and eN ]Ne groups are effective structural units for increasing the HOF values of the di-1H-1,3,4-triazole derivatives. The HOMOe LUMO gap is affected by the substituents and linkage groups. Detonation performance is evaluated using the Kamlete Jacobs approach based on the calculated density and HOF. The results indicate that e NO2, e NF2, e NHe, e NHe NHe and e N]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 eC H2 e, e CH2 e CH2e and e CH]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.
Computations by density functional theory (DFT) method are performed on a series of di-1H-1,3,4-triazole derivatives with different substituents and linkages. The heat of formation (HOF) is predicted by the designed isodesmic reactions. The predicted results reveal that eN 3and eN] Ne groups are effective structural units for increasing HOF values of the di-1H-1,3,4-triazole derivatives. The HOMOe LUMO gap is affected by the substituents and linkage groups. using the Kamlete Jacobs approach based on the calculated density and HOF. The results indicate that NO2, e NF2, e NHe, e NHe and e N] 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 eC H2 e, e CH2 e CH2e and e CH] CHe groups are effective structural units for improving the stabilities of these derivatives. Co nsidering the detonation performance and the stability, five compounds are screened as the potential candidates for high energy density materials.