Study on the Tetrazine's C-N Heterocyclic Derivatives

• Autorzy: Zhou Y. , Shu Y. , Long X. P. , Wang X. , Tian A.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

tetrazine; C-N heterocycle; theoretical study; heat of formation

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2007
• Tom: Vol. 4, nr 1-2
• Strony: 67--81
• Opis fizyczny: Bibliogr. 16 poz.

Twórcy

autor

Zhou Y.

autor

Shu Y.

autor

Long X. P.

autor

Wang X.

autor

Tian A.

• Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China,

Bibliografia

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