Abstract:In the present work, the geometric structures, the frontier
molecular orbitals and the enthalpy of formation (HOF) of thirty six 1,
2, 4, 5-tetrazine derivatives (FTT) were systematically studied by using
the B3LYP/6-311+G* method of density functional theory. Meanwhile, we
also predicted the stability, detonation properties and thermodynamic
properties of all FTT compounds. Results showed that all compounds have
superior enthalpy of formation far exceeding that of common explosives
RDX and HMX, ranging from 8… Show more
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