A quantum-mechanical study on nitro and amino derivatives of 1,2,3,4-tetrazine

In the present study, all possible nitro and amino-substituted 1,2,3,4-tetrazine molecules have been investigated as potential candidates for high energy density materials (HEDMs) by using quantum chemical treatment. All compounds were designed and optimized to obtain molecular geometries and electronic structures at ab-initio and density functional theory (DFT, B3LYP) at the levels of 6- 31G(d,p), 6-31+G(d,p), 6-311G(d,p), 6-311+G(d,p) and cc-pvDZ. Moreover, thermal stabilities have been evaluated from the hemolytic bond dissociation energies (BDEs). Other important properties such as bond dissociation density, frontier orbital energy, nucleus-independent chemical shifts (NICSs), and heat of formation and detonation parameters were then calculated. Also, IR and NMR spectra of the structures were obtained. According to the results of the calculations, the introduction of nitro group can improve the detonation properties of the structures. The calculation results revealed that these molecules exhibit excellent performance; and the all compounds are viable candidate of high energy density materials (HEDMs). Comparing the detonation properties of molecules with standards (RDX and HMX) shows 5,6-dinitro-1,2,3,4-tetrazine can be an explosive.