Advanced Centre of Research in High Energy Materials, University of Hyderabad, Hyderabad, 500 046, India.
J Mol Model. 2013 Jan;19(1):33-48. doi: 10.1007/s00894-012-1515-z. Epub 2012 Jul 10.
We have studied herein the effect of position and the number of -NO, -NO2, -NH2 and -CH3 groups on the structure, stability, impact sensitivity, density, thermodynamic and detonation properties of triazolones by performing density functional theory calculations at the B3LYP/aug-cc-pVDZ level. The optimized structures, vibrational frequencies and thermodynamic values for triazolones have been obtained in their ground state. Kamlet-Jacob equations were used to calculate the detonation velocity and detonation pressure of model compounds. The detonation properties of NNTO (D 8.75 to 9.10 km/s, P 34.0 to 37.57 GPa), DNTO (D 8.80 to 9.05 km/s, P 35.55 to 38.27 GPa), ADNTO (D 9.01 to 9.42 km/s and P 37.81 to 41.10 GPa) and ANNTO (D 8.58 to 9.0 km/s, P 30.81 to 36.25 GPa) are compared with those of 1,3,5-trinitro-1,3,5-triazine (RDX) (D 8.75 km/s, P 34.70 Gpa) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) (D 8.96 km/s, P 35.96 GPa). The designed compounds satisfy the criteria of high energy materials.
本文通过在 B3LYP/aug-cc-pVDZ 水平上进行密度泛函理论计算，研究了 -NO、-NO2、-NH2 和 -CH3 基团的位置和数量对三唑酮结构、稳定性、撞击感度、密度、热力学和爆轰性能的影响。在基态下获得了三唑酮的优化结构、振动频率和热力学值。使用 Kamlet-Jacob 方程计算了模型化合物的爆轰速度和爆轰压力。NNTO（D 8.75 至 9.10 km/s，P 34.0 至 37.57 GPa）、DNTO（D 8.80 至 9.05 km/s，P 35.55 至 38.27 GPa）、ADNTO（D 9.01 至 9.42 km/s 和 P 37.81 至 41.10 GPa）和 ANNTO（D 8.58 至 9.0 km/s，P 30.81 至 36.25 GPa）的爆轰性能与 1,3,5-三硝基-1,3,5-三嗪（RDX）（D 8.75 km/s，P 34.70 Gpa）和八氢-1,3,5,7-四硝基-1,3,5,7-四氮杂环丁烷（HMX）（D 8.96 km/s，P 35.96 GPa）进行了比较。设计的化合物满足高能材料的标准。
