Abstract
N-Benzoyl-3,3-dinitroazetidine (BDNAZ) has been synthesized and characterized by elemental analysis, FT-IR spectroscopy, 1H NMR and X-ray single crystal diffraction technique. BDNAZ crystallizes in the monoclinic space group P21/c. Its thermal behavior was studied under a non-isothermal condition by DSC and TG/DTG methods, the value of E a and A of the exothermic decomposition reaction of BDNAZ are 143.19 kJ mol−1 and 1014.34 s−1, respectively. The specific heat capacity of BDNAZ was determined with a continuous C p mode of micro-calorimeter and theoretical calculation. The adiabatic time-to-explosion was evaluated as 109.9–124.4 s.
Similar content being viewed by others
References
T. G. Archibald, R. Gilardi, K. Baum, and C. George, J. Org. Chem. 55, 2920 (1990).
M. A. Hiskey, M. D. Coburn, M. A. Mitchell, and B. C. Benicewicz, J. Heterocyclic. Chem. 29, 1855 (1992).
M. A. Hiskey, M. M. Stincipher, and J. E. Brown, J. Energ. Mater. 11, 157 (1993).
H. X. Ma, B. Yan, Y. H. Ren, Y. L. Guan, F. Q. Zhao, J. R. Song, and R. Z. Hu, J. Therm. Anal. Calorim. 103, 569 (2011).
H. X. Ma, B. Yan, J. F. Li, Y. H. Ren, Y. S. Chen, F. Q. Zhao, J. R. Song, and R. Z. Hu, J. Mol. Struc. 981, 103 (2010).
H. X. Ma, B. Yan, Z. N. Li, J. R. Song, and R. Z. Hu, J. Therm. Anal. Calorim. 95, 437 (2009).
H. X. Ma, B. Yan, Z. N. Li, Y. L. Guan, J. R. Song, K. Z. Xu, and R. Z. Hu, J. Hazard. Mater. 169, 1068 (2009).
Z. N. Li, H. X. Ma, B. Yan, Y. L. Guan, and J. R. Song, Chinese. J. Chem. 27, 2284 (2009).
H. X. Ma, B. Yan, J. R. Song, X. Q. Lü, and L. J. Wang, Chem. J. Chinese. U. 30, 377 (2009) [in Chinese].
R. Gao, H. X. Ma, B. Yan, J. R. Song, and Y. H. Wang, Chem. J. Chinese. U. 30, 577 (2009) [in Chinese].
G. M. Sheldrick, SADABS (University of Göttingen, Germany, 2000).
G. M. Sheldrick, SHELXTL-97 (University of Göttingen, Germany, 1997).
G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S.J.A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001).
C. Fonseca Guerra, J. G. Snijders, G. te Velde, and E. Baerends, Theor. Chem. Acc. 99, 391 (1998).
E. J. Baerends, J. Autschbach, A. Bérces, et al., ADF2005.01, SCM, Theoretical Chemistry (Vrije Universiteit, Amsterdam, The Netherlands, 2005).
S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998).
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
M. D. Harmony, V. W. Laurie, R. L. Kuczkowski, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, and A. G. Maki, J. Phys. Chem. Ref. Data 8, 619 (1979).
Q. H. Zhao, S. W. Zhang, and Q. S. Li, Chem. Phy. Let. 412, 317 (2005).
H. E. Kissinger, Anal. Chem. 29, 1702 (1957).
T. Ozawa, Bull. Chem. Soc. Jpn. 38, 1881 (1965).
R. Z. Hu, Z. Q. Yang, and Y. J. Liang, Thermochim. Acta. 123, 135 (1988).
T. L. Zhang, R. Z. Hu, Y. Xie, and F. P. Li, Thermochim. Acta. 244, 171 (1994).
J. H. Yi, F. Q. Zhao, H. X. Gao, S. Y. Xu, M. C. Wang, and R. Z. Hu, J. Hazard. Mater. 153, 261 (2008).
K. Z. Xu, J. R. Song, F. Q. Zhao, Z. H. Cao, H. X. Ma, R. Z. Hu, and H. X. Gao, J. Huang, Acta. Chim. Sinica. 65, 2827 (2007) [in Chinese].
K. Z. Xu, J. R. Song, F. Q. Zhao, H. X. Ma, H. X. Gao, C. R. Chang, Y. H. Ren, and R. Z. Hu, J. Hazard. Mater. 158, 333 (2008).
H. A. Zhao, R. Z. Hu, X. J. Wang, F. Q. Zhao, H. X. Gao, H. Zhang, X. L. Zhang, Y. Feng, and H. X. Ma, Acta. Chim. Sinica. 67, 2536 (2009) [in Chinese].
Author information
Authors and Affiliations
Corresponding author
Additional information
The article is published in the original.
Rights and permissions
About this article
Cite this article
Yan, B., Zhao, N., Mai, T. et al. Molecular structure and thermal behavior of N-Benzoyl-3,3-dinitroazetidine. Russ. J. Phys. Chem. 86, 1962–1968 (2012). https://doi.org/10.1134/S0036024412130055
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0036024412130055