Design and computational studies on energetic compounds composing bridged bis triazolo-triazine framework

Abstract

Density functional theory was used to design a new series of bridged (directly connected, –CH = CH–, –CH2–, –CH2–CH2–, –O–, –NH–, –NH–NH–, –N=N–) energetic compounds based on bis[1,2,4] triazolo[4,3-b:4′,3′-d][1,2,4]triazine (bis triazolo-triazine) backbone with explosophoric functionalities (–NO2, –NHNO2, and –NH2 groups). Using the predicted densities and heats of formation in Kamlet-Jacobs equations, detonation performance was assessed, which specify that the –NO2 group is a suitable explosophore for enhancing performance. Comparing the influence of different linkages on detonation properties it is observed that –O–, –NH–, and –N=N– linkages are more beneficial for enhancing performance. The bond dissociation energy (BDE), heat of detonation (Q), balance parameter (ν), and impact sensitivity (h50) values were utilized to determine stability and sensitivity. Some designed bis triazolo-triazine molecules have high densities (>1.85 g/cm3) and good detonation performance (VOD > 8.40 km/s and DP > 32 GPa), may be considered as the potential energetic material candidates.