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Study on the Tetrazine's C-N Heterocyclic Derivatives

Zhou Y., Shu Y., Long X. P., Wang X., Tian A.

Central European Journal of Energetic Materials

2007

Vol. 4, nr 1-2

67-81

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.

The synthesis of 3,6-diaryl-dihydrotetrazines and tetrazines

Zieliński W., Czardybon W.

Polish Journal of Applied Chemistry

2000

Vol. 44, nr 1

37-40

New synthesis of 3,6-Diaryl-dihydrotetrazines has been developed. Easily accesible benzylidene-benzohydrazide derivatives were turned into hydrazonyl derivatives which were cyclocondesed in the prescence of titanium tetrachloride.