Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives
AUTOR(ES)
Jin, Xinghui, Hu, Bingcheng, Jia, Huanqing, Liu, Zuliang, Lu, Chunxu
FONTE
Quím. Nova
DATA DE PUBLICAÇÃO
2014
RESUMO
Density functional theory (DFT) calculations at the B3LYP/6-31G** theoretical level were performed for a series of guanidine-fused bicyclic skeleton derivatives C4N6H8-n(NO2)n (n = 1 - 6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet - Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1 - E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials.
Documentos Relacionados
- Optimized Batch Fermentation of Cheese Whey-Supplemented Feedlot Waste Filtrate to Produce a Nitrogen-Rich Feed Supplement for Ruminants †
- Computational study on structure and properties of new energetic material 3,7-bis(dinitromethylene)-2,4,6,8-tetranitro-2,4,6,8-tetraaza-bicyclo[3.3.0]octane
- Efficient synthesis of novel pyranoquinoline derivatives from simple acetanilide derivatives: experimental and theoretical study of their physicochemical properties using DFT calculations
- DFT study on low molecular weight α,α-ditert-butyl-4H-cyclopenta[2,1-b,3;4-b']dithiophene and α,α-ditert-butyl-4H-cyclopenta[2,1-b,3;4-b']dithiophene S-oxide bridged derivatives
- Polimerização em plasmas de misturas de alguns hidrocarbonetos (C2H2 e C6H6) com N2 e gases nobres