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含能材料  2012 

BTATz二聚体分子间相互作用的理论计算

DOI: 10.3969/j.issn.1006-9941.2012.03.002

Keywords: 物理化学,3,6-双(1-氢-1,2,3,4-四唑-5-氨基)-1,2,4,5-四嗪(BTATz),分子间相互作用,密度泛函理论(DFT),自然键轨道分析(NBO),热力学性质

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Abstract:

在DFT-B3LYP/6-31G*水平下,求得3,6-双(1-氢-1,2,3,4-四唑-5-氨基)-1,2,4,5-四嗪(BTATz)二聚体势能面上6种优化几何构型和电子结构。经基组叠加误差(BSSE)和零点能(ZPE)校正,求得分子间最大相互作用能为-68.82kJ·mol-1。由自然键轨道(NBO)分析揭示了分子间相互作用的本质。对优化构型进行振动分析,并基于统计热力学求得200.0~800.0K温度范围从单体形成二聚体的热力学性质变化,发现二聚主要由强氢键所贡献。二聚过程在200.0~400.0K均能自发进行。

References

[1]  岳守体,阳世清. 3,6-双(1-氢-1,2,3,4-四唑-5-氨基)-1,2,4,5-四嗪的合成及其性能[J]. 含能材料,2004,12(3): 155-157. YUE Shou-ti,YANG Shi-qing. Synthesis and properties of 3,6-bis(1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5-tetrazine[J]. Chinese Journal of Energetic Materials(Hanneng Cailiao),2004,12(3): 155-157.
[2]  岳守体,阳世清. 3,6-双(1-氢-1,2,3,4-四唑-5-氨基)-1,2,4,5-四嗪的合成与表征[J]. 合成化学,2004,12(2): 164-167. YUE Shou-ti,YANG Shi-qing. Synthesis and characterization of 3,6-bis(1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5-tetrazine[J]. Chinese Journal of Synthetic Chemistry,2004,12(2): 164-167.
[3]  王伯周,来蔚鹏,刘愆,等. 3,6-双(1-氢-1,2,3,4-四唑-5-氨基)-1,2,4,5-四嗪的合成、表征及量子化学研究[J]. 有机化学,2008,28(3): 422-427. WANG Bo-zhou,LAI Wei-peng,LIU Qian,et al. Synthesis,characterization and quantum chemistry study on 3,6-bis(1H-1,2,3,4- tetrazol-5-yl-amino)-1,2,4,5-tetrazine[J]. Chinese Journal of Organic Chemistry,2008,28(3): 422-427.
[4]  Saikia A,Sivabalan R,Polke B G,et al. Synthesis and characterization of 3,6-bis(1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5- tetrazine (BTATz): Novel high-nitrogen content insensitive high energy material[J]. Journal of Hazardous Materials,2009,170: 306-313.
[5]  张兴高,朱慧,阳世清,等. 富氮高能物质BTATz的热分解动力学和分解机理[J]. 推进技术,2007,28(3): 322-326. ZHANG Xing-gao,ZHU Hui,YANG Shi-qing,et al. Study on thermal decomposition kinetics and mechanism of nitrogen-rich compound BTATz[J]. Journal of Propulsion Technology,2007,28(3): 322-326.
[6]  Baker J. An algorithm for geometry optimization without analytical gradients[J]. J Comput Chem,1987(8): 563-574.
[7]  Hiskey M A,Chavez D E,Naud D. Progress in high-nitrogen chemistry in explosives,propellants and pyrotechnics[C]∥Proceedings of 27th International Pyrotechnics Seminar. July 16-21,USA,Colorado,2000: 3-14.
[8]  Chavez D E,Hiskey M A. 1,2,4,5-Tetrazine based energetic materials[J]. Journal of Energetic Materials,1999,17: 357-377.
[9]  Hiskey M A,Chavez D E. Insensitive high-nitrogen compounds. DE: 776133[R]. 2001.
[10]  Hiskey M A,Chavez D E. Propellant containing 3,6-bis(1H-1,2,3,4-tetrazol-5-yl-amino)-1,2,4,5-tetrazine or salts thereof: US 6458227[P]. 2002.
[11]  Hiskey M A,Chavez D E,Naud D. 3,6-Bis (1H-1,2,3, 4-tetrazol-5-ylamino)-1,2,4,5-tetrazine or salt thereof: US 6657059[P]. 2003.
[12]  鲍桐,张炜,阳世清,等. BTATz在AP/DHG/HTPB型燃气发生剂中的应用研究[C]∥中国宇航学会固体火箭推进专业委员会第二十一届年会固体火箭推进技术学术会议论文集. 上海. 2004.
[13]  Lu Y C,Wierenga P H. Advanced propellant/additive development for fire suppressing gas generators[C]∥Proceedings of Halon Options Technical Working Conference. Sheraton Old Town Albuquerque. New Mexico. 2000.
[14]  Boys S F,Bernadi F. The calculation of small molecular interactions by the differences of separate total energies: Some procedures with reduced errors[J]. Mol Phys,1970,19(4): 553-566.
[15]  Frisch M J,Trucks G W,Schlegel H B,et al. Gaussisn 98,Revision A. 7,Pittsburgh PA: Gaussian,Inc.,1998.

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