Please wait a minute...
Acta Physico-Chimica Sinica  2008, Vol. 24 Issue (10): 1756-1760    DOI: 10.3866/PKU.WHXB20081004
Effect of Trans-Cis Isomerization on the Sensitivity of Energetic Azo-Compounds
WANG Luo-Xin; TUO Xin-Lin; XU Jie; LI Song-Nian; WANG Xiao-Gong
Key Laboratory of Green Processing and Functional Textiles of New Textile Materials, Ministry of Education, Wuhan University of Science &Engineering, Wuhan 430073, P. R. China; Institute of Polymer Science and Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084, P. R. China
Download:   PDF(685KB) Export: BibTeX | EndNote (RIS)      

Abstract  The structures of some energetic azo-compounds, e.g. azobenzene derivatives, azofurazan, azotriazine, and azotetrazine, were optimized using density functional theory at B3LYP/6-31G* level. A second-order Mφller-Plesset perturbation theory (MP2) calculation with 6-31G* basis set was carried out in order to obtain more precise relative energy between the trans-and cis-isomers of azo-compounds. It was found that a correlation existed between the relative energy and the sensitivity for these energetic azo-compounds. The higher the relative energy is, the lower the sensitivity of the azo-compound is. The relative energy could be regarded as one of the parameters that evaluated the sensitivity of energetic azo-compounds. Furthermore, by analyzing the mechanism of how the trans-cis isomerization process influences the sensitivity, we proposed that the energetic azo-compound owned the characteristic of self-desensitivity.

Key wordsAzo-compound      Energetic material      Trans-cis isomerization      Sensitivity     
Received: 09 May 2008      Published: 25 August 2008
MSC2000:  O641  
Corresponding Authors: TUO Xin-Lin     E-mail:
Cite this article:

WANG Luo-Xin; TUO Xin-Lin; XU Jie; LI Song-Nian; WANG Xiao-Gong. Effect of Trans-Cis Isomerization on the Sensitivity of Energetic Azo-Compounds. Acta Physico-Chimica Sinica, 2008, 24(10): 1756-1760.

URL:     OR

[1] WANG Li, LU Dan-Feng, GAO Ran, CHENG Jin, ZHANG Zhe, QI Zhi-Mei. Theoretical Analyses and Chemical Sensing Application of Surface Plasmon Resonance Effect of Nanoporous Gold Films[J]. Acta Physico-Chimica Sinica, 2017, 33(6): 1223-1229.
[2] WANG Si-Jia, LI Meng-Ya, XU Shou-Hong, LIU Hong-Lai. Thermo-Controlled On-Off Switch of Zipper-Structured Lipopeptides[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 829-835.
[3] WAN Xiu-Mei, WANG Li, GONG Xiao-Qing, LU Dan-Feng, QI Zhi-Mei. Detection Sensitivity to Benzo[a]pyrene of Nanoporous TiO2 Thin-Film Waveguide Resonance Sensor[J]. Acta Physico-Chimica Sinica, 2017, 33(12): 2523-2531.
[4] ZHANG Wei-Feng, XIAN Lei-Yong, YONG Kang-Le, HE Jiu-Ning, ZHANG Chang-Hua, LI Ping, LI Xiang-Yuan. A Shock Tube Study of n-Undecane/Air Ignition Delays over a Wide Range of Temperatures[J]. Acta Physico-Chimica Sinica, 2016, 32(9): 2216-2222.
[5] ZHENG Zhao-Lei, Lü Zhu-Mei. Generation and Analysis for a Skeletal Chemical Kinetic Model of IC8H18 with Nitric Oxide in HCCI Combustion[J]. Acta Physico-Chimica Sinica, 2016, 32(5): 1151-1160.
[6] ZHAO Jia, LIU Li-Feng, ZHANG Ying. Synthesis of Silver Nanoparticles Loaded onto a Structural Support and Their Catalytic Activity[J]. Acta Physico-Chimica Sinica, 2015, 31(8): 1549-1558.
[7] HE Xi, TANG Tong-Dan, YI Jun, LIU Bi-Ju, WANG Fang-Fang, REN Bin, ZHOU Jian-Zhang. Spherical Au@Ag Nanoparticles for Localized Surface Plasmon Resonance Scanning Probes: Synthesis and Dielectric Sensitivity[J]. Acta Physico-Chimica Sinica, 2015, 31(8): 1575-1583.
[8] HE Jiu-Ning, LI You-Liang, ZHANG Chang-Hua, LI Ping, LI Xiang-Yuan. Shock Tube Ignition Delay Measurements of Decalin/Air Mixtures at High Temperatures[J]. Acta Physico-Chimica Sinica, 2015, 31(5): 836-842.
[9] XU Jia-Qi, GUO Jun-Jiang, LIU Ai-Ke, WANG Jian-Li, TAN Ning-Xin, LI Xiang-Yuan. Construction of Autoignition Mechanisms for the Combustion of RP-3 Surrogate Fuel and Kinetics Simulation[J]. Acta Physico-Chimica Sinica, 2015, 31(4): 643-652.
[10] ZHANG Dong-Feng, ZHANG Yan, ZHANG Hua, QI Juan-Juan, SHANG Yang, GUO Lin. Cavity-Tunable Cu2O Spherical Nanostructures and Their NO2 Gas Sensing Properties[J]. Acta Physico-Chimica Sinica, 2015, 31(10): 2005-2010.
[11] ZHANG Zhe, LIU Jie, LU Dan-Feng, QI Zhi-Mei. Wavelength-Interrogated Surface Plasmon Resonance Sensor Based on Au-Ag Alloy Film[J]. Acta Physico-Chimica Sinica, 2014, 30(9): 1771-1777.
[12] BA Yan-Tao, HOU Ling-Yun, MAO Xiao-Fang, WANG Feng-Shan. Construction and Analysis of a Chemical Kinetic Model for Monomethylhydrazine/Nitrogen Tetroxide Reactions[J]. Acta Physico-Chimica Sinica, 2014, 30(6): 1042-1048.
[13] JIN Zhao, LIU Jian, WANG Li-Li, CAO Feng-Lei, SUN Huai. Development and Validation of an All-Atom Force Field for the Energetic Materials TATB, RDX and HMX[J]. Acta Physico-Chimica Sinica, 2014, 30(4): 654-661.
[14] SONG Hua-Jie, ZHOU Ting-Ting, HUANG Feng-Lei, HONG Tao. Microscopic Physical and Chemical Responses of Slip Systems in the β-HMX Single Crystal under Low Pressure and Long Pulse Loading[J]. Acta Physico-Chimica Sinica, 2014, 30(11): 2024-2034.
[15] CHEN Peng-Peng, WANG Jing, ZHANG Chun-Li, HAO Yu-Wen, DU Hai-Ying. Preparation of Electrospun In2O3/CdO Composite and Its Formaldehyde-Sensing Properties[J]. Acta Physico-Chimica Sinica, 2013, 29(08): 1827-1836.