Theoretical study on structure and properties of ANTA and its derivatives
Density functional theory (DFT) calculations were performed for six ANTA derivatives.B3LYP and B3P86 functionais with 6-31+G** basis set were used.Vibrational analysis showed that the optimized structures have no imaginary frequencies.Heats of formation (HOFs) for the title compounds at 298K in gas phase were also determined both at two levels using isodesmic work reactions.A good liner equation: ΔfHθ(B3P86) =-40.97898 + 0.98465×ΔfHθ(B3LYP) was obtained from the calculated accurate values between the two levels.It indicates that the designed isodesmic work reactions and calculation accuracy are reliable and feasible.Thermal stabilities were evaluated via bond dissociation energies (BDEs) of the weakest C-NO2 and the biggest Mulliken charges of nitro group in the title compounds, and two liner equations were extrapolated: BDEc-NO2 =273.02254-52.21049x(qNO2).The relative stability of the title compounds was illustrated according to the results calculated by HOFs, C-NO2 bond dissociation energy (BDEs) and Mulliken charge of nitro group (qNO2).The obtained results provided basic data and regularity for the molecular design of new type of high energetic density materials.
Energetic materials 3-nitro-5-amino-1,2,4-triazole Density functional theory Bond dissociation energy Thermal stability
YIN Ziming LI Yanyue ZHU Jiaping WANG Xi LI Lijie SHU Qinghai
School of Materials Science & Engineering,Beijing Institute of Technology,100081 Beijing,China Xi an WuHua Energy Exploding Equipment Company of Limited liability,710061 Xian,China
国际会议
成都
英文
515-522
2013-09-24（万方平台首次上网日期，不代表论文的发表时间）