Molecular design of 1,2,4,5-tetrazine-based high-energy density materials.
J Phys Chem A
; 113(33): 9404-12, 2009 Aug 20.
Article
em En
| MEDLINE
| ID: mdl-19642635
ABSTRACT
The heats of formation (HOFs) for a series of 1,2,4,5-tetrazine derivatives were calculated by using density functional theory (DFT), Hartree Fork (HF), and Møller-Plesset (MP2) as well as semiempirical methods. The effects of different basis bets on HOFs were also considered. Our results show that the -CN or -N3 group plays a very important role in increasing the HOF values of the 1,2,4,5-tetrazine derivatives. An analysis of the bond dissociation energies for the weakest bonds indicates that substitutions of the -N3, -NH2, -CN, -OH, or -Cl group are favorable for enhancing the thermal stability of 1,2,4,5-tetrazine, but the -NHNH2, -NHNO2, -NO2, -NF2, or -COOH group produces opposite effects. The calculated detonation velocities and pressures indicate that the -NF2 or -NO2 group is very helpful for enhancing the detonation performance for the derivatives, but the case is quite the contrary for the -CN, -NH2, or -OH group. Considered the detonation performance and thermal stability, three derivatives may be regarded as potential candidates of high-energy density materials (HEDMs).
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Tetrazóis
/
Desenho de Fármacos
/
Compostos Heterocíclicos com 1 Anel
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Phys Chem A
Assunto da revista:
QUIMICA
Ano de publicação:
2009
Tipo de documento:
Article
País de afiliação:
China