Theoretical studies on high energetic density nitramine explosives containing pyridine

Abstract

The insensitive property of explosives containing pyridine is combined with the high energy of nitramine explosives, and the concept of new nitramine explosives containing pyridine is proposed, into which nitramine group with N-N bonds is introduced as much as possible. Based on molecular structures of nitramine compounds containing pyridine, density functional theory (DFT) calculation method was applied to study designed molecules at B3LYP/6–31+G(d) level. The geometric and electronic structures, density, heats of formation (HOF), detonation performance and bond dissociation energies (BDE) were investigated and comparable to 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). The simulation results reveal that molecules B and D perform similarly to traditionally used RDX. Molecule E outperform RDX, with performance that approach that of HMX and may be considered as potential candidate of high energy density compound (HEDC). These results provide basic information for molecular design of novel high energetic density compounds.