Molecular Structure and a Density Functional Theoretical Study on 2-Nitroimino-5-nitro-hexahydro-1,3,5-triazine (NNHT)

作者：Zhang, Jiao-Qiang^*; Ma, Hai-Xia; Xu, Kang-Zhen; Chen, Yong-Shi; Hu, Rong-Zu

来源：Journal of the Chinese Chemical Society, 2010, 57(1): 75-81.

DOI：10.1002/jccs.201000012

• Crystal structure
• Density functional theory
• Heat of formation
• Detonation pressure
• Detonation velocity

2-Nitroimino-5-nitro-hexahydro-1,3,5-triazine (NNHT), was synthesized and its structure was determined by single-crystal X-ray diffraction. The crystal is monoclinic, space group P2(1)/c with crystal parameters of a = 9.4031 (13) angstrom, b = 8.5891(12) angstrom, c = 9.0200(13) angstrom, beta = 91.213(2)degrees, V = 728.33(18) angstrom(3), Z = 4, F(000) = 392, D(c) 1.734 g/cm(3). The experimental geometry of NNHT was input to Gaussian-03W program and optimized using DFT-B3LYP/6-311++G** method. The IR frequencies and NMR chemical shift were carried out and compared well with those of the experimental. The atomic net charges and the population analysis are discussed. The heat of formation (HOF) for NNHT was evaluated by designing an isodesmic reaction. The detonation velocity (D) and detonation pressure (P) were estimated by using the well known Kamlet-Jacobs equation, based on the theoretical HOF.

• 出版日期2010-2
• 单位西北大学; 西安近代化学研究所; 西北工业大学