偶氮四唑非金属盐的分子结构和热分解参数与其撞击感度间关联关系的研究

doi:10.6023/A1106234

化学学报 ›› 2012, Vol. 70 ›› Issue (05): 629-634 .DOI: 10.6023/A1106234 上一篇下一篇

研究论文

偶氮四唑非金属盐的分子结构和热分解参数与其撞击感度间关联关系的研究

王琼^a, 马海霞^b, 李吉祯^a, 蔚红建^a, 樊学忠^a

a 西安近代化学研究所西安 710065;
b 西北大学化工学院西安 710069

投稿日期:2011-06-23 修回日期:2011-10-18 发布日期:2011-11-25
通讯作者: 王琼 E-mail:0304140125@163.com

Theoretical Studies on the Relationships between Molecular Structure or Thermodecomposition Parameters and Impact Sensitivity of Azotetrazolate Nonmetallic Salts

Wang Qiong^a, Ma Haixia^b, Li Jizhen^a, Wei Hongjian^a, Fan Xuezhong^a

a Xi'an Modern Chemistry Research Institute, Xi'an 710065;
b College of Chemical Engineering, Northwest University, Xi'an 710069

Received:2011-06-23 Revised:2011-10-18 Published:2011-11-25

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摘要/Abstract

采用DFT 方法对偶氮四唑胍盐(GZT)等6 种偶氮四唑非金属盐进行了B3LYP/6-31G 水平的几何结构全优化, 计算了分子的最低空轨道能量(E_LUMO)、最高占有轨道能量(E_HOMO)及原子上的电荷分布等分子结构参数. 研究了偶氮四唑非金属盐的分子结构参数(包括氧平衡)和热分解参数(热分解温度和热分解活化能等)与其撞击感度之间的相关性. 结果表明, 偶氮四唑非金属盐的氧平衡越低, 撞击感度越低; 热分解温度和热分解活化能越低, 撞击感度越高; 取代基团上所带正电荷越大, 撞击感度越低.

关键词: 分子结构参数, 热分解参数, B3LYP, 撞击感度, 偶氮四唑非金属盐

Geometry conformations of six azotetrazolate nonmetallic salts such as guanidinium azotetrazolate (GZT) etc. were optimized by density functional theory (DFT) at the level of B3LYP/6-31G. Molecular structure parameters such as the energy of lowest unoccupied molecular orbital (E_LUMO), the energy of highest occupied molecular orbital (E_HOMO) and the atom charge of six azotetrazolate nonmetallic salts were calculated. Relationships between the impact sensitivity and those molecular structure parameters or thermodecomposition parameters were investigated. Results showed that the impact sensitivity had good relationships with parameters such as oxygen balance, thermodecomposition temperature, thermodecomposition activation energy or net atom charge on substituted groups in cation. More precisely, the impact sensitivities decrease with the decrease in oxygen balance or increase with the decrease in the thermodecomposition temperature or activation energy or the net atom charge on substituted groups.

Key words: molecular structure parameters, thermodecomposition parameters, B3LYP, impact sensitivity, azotetrazolate nonmetallic salts

引用此文

王琼, 马海霞, 李吉祯, 蔚红建, 樊学忠. 偶氮四唑非金属盐的分子结构和热分解参数与其撞击感度间关联关系的研究[J]. 化学学报, 2012, 70(05): 629-634 .

Wang Qiong, Ma Haixia, Li Jizhen, Wei Hongjian, Fan Xuezhong. Theoretical Studies on the Relationships between Molecular Structure or Thermodecomposition Parameters and Impact Sensitivity of Azotetrazolate Nonmetallic Salts[J]. Acta Chimica Sinica, 2012, 70(05): 629-634 .

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参考文献

1 Yu, Z.-L.; Wu, X.-Q. Anhui Chem. Ind. 2003, 122, 20 (in Chinese). (于占龙, 吴晓青, 安徽化工, 2003, 122, 20.)

2 Ren, W.-Z.; Wang, Z.-S. Practice and Theory of Explosives, China North Chemical Industries Corp. Beijing, 2001, pp.108～116 (in Chinese). (任务正, 王泽山, 火炸药理论与实践, 中国北方化学工业公司, 北京, 2001, pp. 108～116.)

3 Wang, G.-D.; Liu, Y.-C. Chin. J. Explos. Propellants 2007,30, 41 (in Chinese). (王国栋, 刘玉存, 火炸药学报, 2007, 30, 41.)

4 Betsy, M. R.; Jennifer, J. H. J. Phys. Chem. A 2002, 106,1770.

5 Betsy, M. R.; Samir, S.; Frank, J. O. J. Mol. Struct. Theochem.2002, 583, 69.

6 Turker, L. J. Mol. Struct. Theochem. 2005, 725, 85.

7 Zhang, C.-Y. J. Phys. Chem. 2006, 110, 14029.

8 Song, X.-S.; Cheng, X.-L.; Yang, X.-D.; He, B. Propellants, Explos. Pyrotech. 2006, 31, 306.

9 Mohammad, H. K.; Mohammad, J. Propellants, Explos. Pyrotech. 2006, 3, 161.

10 Zhao, J.; Cheng, X.-L.; He, B.; Yang, X.-D. Struct. Chem.2006, 17, 501.

11 Song, X.-S.; Cheng, X.-L.; Yang, X.-D.; Li, D.-H.; Linhu, R.-H. J. Hazard. Mater. 2008, 150, 317.

12 Lemi, T. J. Energ. Mater 2009, 27, 94.

13 Zhang, H.; Cheung, F.; Zhao, F.; Cheng, X.-L. Int. J. Quantum Chem. 2009, 109, 1547.

14 Wang, R.; Jiang, J.; Pan, Y.; Cao, H.; Cui, Y., J. Hazard. Mater. 2009, 166, 155.

15 Mohammad, H. K. Propellants, Explos. Pyrotech. 2010, 35,175.

16 Song, X.-S.; Yu, C.-R.; Linghu, R.-F.; Yang, X.-D. J . Atom. Mol. Phys. 2008, 25, 1357 (in Chinese). (宋晓书, 余春日, 令狐荣锋, 杨向东, 原子与分子物理学报, 2008, 25, 1357.)

17 Mullay, J. Propellants, Explos., Pyrotech. 1987, 12, 60.

18 Haskins, P. J. Proc. Int. Conf. Res. Primary Explosives1975, 2, 14.

19 Song, H.-J.; Yu, B.-H.; Xiao, H.-M. Chin. J. Chem. Phys.2003, 16, 337 (in Chinese). (宋华菊, 俞柏恒, 肖鹤鸣, 化学物理学报, 2003, 16, 337.)

20 Song, H.-J. M.S. Thesis, Nanjing University of Science and Technology, Nanjing, 2004 (in Chinese). (宋华菊, 硕士论文, 南京理工大学, 南京, 2004.)

21 Xiao, H.-M.; Li, Y.-F. The Energetic Band and Electronic Structure of Metals Azide-Sensitivity and Conductivity, Science Press, Beijing, 1996 (in Chinese). (肖鹤鸣, 李永富, 金属叠氮化物的能带和电子结构—感度和导电性, 科学出版社, 北京, 1996.)

22 Xiao, H.-M.; Chen, Z.-X. Modern Theory of Tetrazolate, Science Press, Beijing, 2000 (in Chinese).(肖鹤鸣, 陈赵旭, 四唑化学的现代理论, 科学出版社, 北京, 2000.)

23 Xiao, J.-J.; Li, J.-S. Chin. Energ. Mater. (HanNengCaiLiao),2002, 10, 178 (in Chinese). (肖继军, 李金山, 含能材料, 2002, 10, 178.)

24 Hiskey, M. A.; Goldman, N.; Stine, J. R. J. Energ. Mater.1998, 16, 119.

25 Hiskey, M. A.; Chavez, D.; Son, S. Proceedings 27th International Pyrotechnics Seminar, Colorado, 2000, 3, 14.

26 Bucerius, K. US 5198046, 1993 [Chem. Abstr. 1993, 117,48576].

27 Peng, Y.-L.; Wong, C.-W. US 5877300, 1999 [Chem. Abstr.1999, 130, 196656].

28 Bei, C. Initiators Pyrotechnics 1988, (1), 44 (in Chinese). (贝茨, 火工品, 1988, (1), 44.)

29 Hammerl, A.; Hiskey, M. A.; Gerhard, H.; Thomas, M. K.; Polborn, K. Chem. Mater. 2005, 17, 3784.

30 Chen, Z.-X.; Xiao, H.-M. Chem. J. Chin. Univ. 1999, 20, 782 (in Chinese). (陈兆旭, 肖鹤鸣, 高等学校化学学报, 1999, 20, 782.)

31 Wong, M. W. Chem. Phys. Lett. 1996, 256, 391.

32 Anderson, M. P.; Uvdal, P. J. Phys. Chem. A 2005, 109,2937.

33 Lian, P.; Lai, W.-P.; Wang, B.-Z.; Ge, Z.-X.; Xue, Y.-Q. Symposium on Technology of Explosives and Propellants, Kunming, 2010, p. 1002 (in Chinese). (廉鹏, 来蔚鹏, 王伯周, 葛忠学, 薛永强, 2010 年火炸药技术学术研讨会, 昆明, 2010, p. 1002.)

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偶氮四唑非金属盐的分子结构和热分解参数与其撞击感度间关联关系的研究

Theoretical Studies on the Relationships between Molecular Structure or Thermodecomposition Parameters and Impact Sensitivity of Azotetrazolate Nonmetallic Salts

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