Theoretical Study on 1, 1-azobis-polynitrodiazole-N-oxides
Density functional theory (DFT) method was used to investigate the structures and properties of 1,1-azobis-polynitrodiazole-N-oxides at B3LYP/aug-cc-pVDZ level.The gas-phase heats of formation were predicted based on the atomization approach and the condensed-phase heats of formation and heats of sublimation were estimated in the framework of the Politzer model.It is found that all the compounds have high and positive heats of formation (HOFs).Statistical thermodynamics calculation of R1~R6 suggested that thermodynamic properties increase with the number of nitro groups on diazole rings.Thermal stabilities were investigated by calculating bond dissociation energies (BDEs),showing that all the compounds (217.89~256.89 kJ·mol-1) are more stable than 1, 3, 5-trinitro-hexahydro-s-triazine (RDX, 152.09 kJ·mol-1) and 1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocane (HMX,166.48 kJ·mol-1).Kamlet-Jacob equations were employed to determine detonation properties of the title compounds.Calculated results indicate that the designed compounds present good explosive performances, especially R3 (9.13 km·s-1, 37.81 GPa) and R6 (9.11 km·s-1, 37.87 GPa) exhibit comparable detonation properties to (HMX, 9.1 km·s-1, 39.00 GPa).R3 and R6 may be regarded as potential candidates for high energy density compounds (HEDCs).These results may provide useful information for further investigations.
Quantum chemistry 1,1-Azobis-polynitrodiazole-n-oxides Theoretical modeling Performance
Yan-yang QU Jun WANG Ying XIONG Bi-shen TAN Wen QIAN Qing MA Ya CHEN Wei-fei YU Jin-lun HUANG Guang-cheng YANG Jin-shan LI Fu-de NIE
Institute of Chemical Materials CAEP, Mianyang, 621900, Sichuan, China
国际会议
2018 International Conference on Defence Technology (2018国际防务技术会议)
北京
英文
189-194
2018-10-21（万方平台首次上网日期，不代表论文的发表时间）