Abstract
Quantum chemical calculations at the HF/6-31G* and B3LYP/6-31G* levels have been performed on five explosive sensitizers, ethyl nitrate (EN), n-propyl nitrate (NPN), isopropyl nitrate (IPN), 2-ethylhexyl nitrate (EHN) and tetraethylene glycol dinitrate (TEGDN). Theoretical study has made a detailed molecular-level investigation of the title compounds. Based on the Mulliken populations and bond lengths, the fission of the O2–N3 can be acceptable reasonably. Charge distribution analysis indicates that the five nitrates produce NO2 gas during the dissociation of the O2–N3 weak bond. We also order the relative thermal stability of five nitrates on the basis of frontier orbital energy (E HOMO, E LUMO) and energy gap (ΔE = E HOMO − E LUMO).
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