Absorption characteristics and simulation of FOX-7 in the terahertz range

Meng Zengrui; Shang Liping; Du Yu; Deng Hu

In order to study the molecular structure characteristics of 1,1-diamino-2,2-dintroethylene (FOX-7, a novel material with high energy and low sensibility), the absorption spectra of the explosive in the frequency range from 0.2 to 2.3 THz were detected by terahertz time-domain spectroscopy. The terahertz absorption spectra and the characteristic peaks were obtained. The article also simulated absorption spectra of FOX -7 single molecule and molecular crystal within 0.2-2.4 THz region using density functional theory (DFT), which showed that the interaction between molecules played a major role in forming absorption peaks of FOX-7. Besides, the vibrational modes of the characteristic peaks in the experimental absorption spectra were analyzed and identified. The absorption peak at 1.59 THz was mainly due to the swinging vibration of nitro and amido groups, and the peak at 2.12 THz originated from two kinds of vibrations (the swinging, torsion vibration of the nitro and amido groups).

1. School of Information Engineering,Southwest University of Science and Technology,Mianyang 621010,China;

2. Institute of Chemical Materials,CAEP,Mianyang 621900,China;

3. Laboratory for Extreme Conditions Matter Properties,Southwest University of Science and Technology,Mianyang 621010,China;

4. Terahertz Research Center,CAEP,Mianyang 621900,China

Received Date: 2014-06-25

Rev Recd Date: 2014-09-05

Publish Date: 2015-04-25

Key words:

Abstract: In order to study the molecular structure characteristics of 1,1-diamino-2,2-dintroethylene (FOX-7, a novel material with high energy and low sensibility), the absorption spectra of the explosive in the frequency range from 0.2 to 2.3 THz were detected by terahertz time-domain spectroscopy. The terahertz absorption spectra and the characteristic peaks were obtained. The article also simulated absorption spectra of FOX -7 single molecule and molecular crystal within 0.2-2.4 THz region using density functional theory (DFT), which showed that the interaction between molecules played a major role in forming absorption peaks of FOX-7. Besides, the vibrational modes of the characteristic peaks in the experimental absorption spectra were analyzed and identified. The absorption peak at 1.59 THz was mainly due to the swinging vibration of nitro and amido groups, and the peak at 2.12 THz originated from two kinds of vibrations (the swinging, torsion vibration of the nitro and amido groups).

HTML

Reference (27)

[1]	Nikolai V L, Jan Bergman. Synthesis and reactions of 1, 1-diamino -2, 2-dinitroethylene [J]. Tetrahedron, 1998, 54: 11525-11536.
[2]
[3]	Chen Yongshun, Xu Kangzhen, Wang Min, et al. A review on reactivity of 1, 1-diamino-2, 2-dintroethylene (FOX-7)[J]. Chinese Journal of Energetic Materials, 2012, 1: 120-125. (in Chinese) 陈咏顺, 徐抗震, 王敏, 等. FOX-7的反应性研究进展[J].含能材料, 2012, 1: 120 -125.
[4]
[5]	Zhou Cheng, Huang Xinping, Zhou Yanshui, et al. Crystal structure and thermal decomposition of FOX-7[J]. Chinese Journal of Explosives Propellants, 2007, 1: 60-63. (in Chinese) 周诚, 黄新萍, 周彦水, 等. FOX-7的晶体结构和热分解特性[J].火炸药学报, 2007, 1: 60-63.
[6]
[7]
[8]	Fu Qiubo, Shu Yuanjie, Huang Yigang. Thermal decomposition mechanism of FOX-7[J]. Journal of Solid Rocket Technology, 2010, 33(1): 77-80. (in Chinese) 付秋菠, 舒远杰, 黄奕刚. FOX-7的热分解机理[J].固体火箭技术, 2010, 33(1): 77-80.
[9]
[10]	Guo Lantao, Mu Kaijun, Deng Chao, et al. Terahertz spectroscopy and imaging[J]. Infrared and Laser Engineering, 2013, 42(1): 51-56. (in Chinese) 郭澜涛, 牧凯军, 邓朝, 等. 太赫兹波谱与成像[J]. 红外与激光工程, 2013, 42 (1): 51-56.
[11]	Dai Hao, Xu Kaijun, Jin Biaobing, et al. Terahertz spectroscopy of -lactam antibiotics[J]. Infrared and Laser Engineering, 2013, 42(1): 90 -95. (in Chinese) 戴浩, 徐开俊, 金飚兵, 等. -内酰胺类抗生素药物的太赫兹光谱[J]. 红外与激光工程, 2013, 42(1): 90-95.
[12]
[13]	Chen Jian, Chen Yunqing, Zhao Hongwei, et al. Absorption coefficients of selected explosives and related compounds in the range of 0.1-2.8 THz[J]. Optics Express, 2007, 19(15): 12060-12067.
[14]
[15]
[16]	Allis D G, Prokhorova D A, Korter T M. Solid-state modeling of the terahertz spectrum of the high explosive HMX[J]. Journal of Physical Chemistry A, 2006, 110(5): 1951-1959.
[17]
[18]	Fitch M J, Leahy-Hoppa M R, Ott E W, et al. Molecular absorption cross-section and absolute absorptivity in the THz frequency range for the explosives TNT, RDX, HMX, and PETN[J]. Chemical Physics Letters, 2007, 443: 284-288.
[19]	Dorney T D, Baraniuk R G, Mittleman D M. Material parameter estimation with terahertz time-domain spectroscopy[J]. Journal of the Optical Society of America A, 2001, 18: 1562-1571.
[20]
[21]	Nickel D V, Delaney S P, Bian Hongtao, et al. Terahertz vibrational modes of the rigid crystal phase of succinonitrile[J]. The Journal of Physical Chemistry A, 2014, 118(13): 2442-2446.
[22]
[23]
[24]	Huang L, Shabaev A, Lambrakos S G, et al. Ground-state spectral features of molecular clusters RDX excited at THz frequencies[J]. Vibrational Spectroscopy, 2013, 64: 62-67.
[25]	Witko E M, Korter T M. Terahertz spectroscopy of the explosive taggant 2, 3-dimethyl-2, 3-dinitrobutane[J]. The Journal of Physical Chemistry A, 2012, 116(25): 6879-6884.
[26]
[27]	Allen F H, Kennard O. 3D search and research using the cambridge structural database[J]. Chemical Design Automation News, 1993, 8(1): 31- 37.

Absorption characteristics and simulation of FOX-7 in the terahertz range

Abstract

References

Proportional views

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Related

Proportional views