31 tetrazine's C-N heterocyclic derivativesbhave been investigated by density functional theory. Their optimized geometry structures, electronic structures, conjugation, molecular total energiesand heatsof formation(HOF) were calculated at the B3LYP/6-311G(d,p) level. The results show that most of the species keep a planar structure and exist considerable conjugation over the whole molecule, whichbenhances the stability of these derivatives.There aregood linear relationshipamongthe molecular total energy, HOF and N atoms in these species. Our study shows most of the species have high HOFs and relative stabilities. The HOFof these compounds are between 571.2KJ/mol and 827.2KJ/mol, so theymay bbe potential candidatesfor energetic materials.
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