Abstract
Results of quantum-chemical simulation of isolated molecules of (5-nitrotetrazolato-N 2)pentaaminecobalt(III) perchlorate, cis-bis(5-nitrotetrazolato-N 2)tetraamminecobalt(III) perchlorate, and possible products of the primary stage of their decomposition are presented. Molecular properties of the considered molecules and fragments have been determined, and their infrared spectra have been simulated. The major pathway of primary stage of the complexes decomposition is the separation of an ammonia molecule accompanied by rearrangement of the residual fragment. The activation and dissociation energies have been determined.
Similar content being viewed by others
References
Ilyushin, M.A. and Tselinskiy, I.V., Russ. J. Appl. Chem., 2000, vol. 73, no. 8, p. 1305.
Theory and Practice of Energetic Materials, Huang, P., Li, S., and Wang, Y., Eds., Beijing; New York: Science Press, 2003, vol. 5B, p. 1153.
Chernai, A.V., Sobolev, V.V., Ilyushin, M.A., and Zhitnik, N.E., Combustion, Explosion and Shock Waves, 1994, vol. 30, no. 2, p. 239.
Ilyushin, M.A. and Tselinskiy, I.V., Riss. Khim. Zh., 2001, vol. 45, no. 1, p. 72.
Golubev, V.K., Proc. 11 Int. Seminar “New Trends in Research of Energetic Materials,” Pardubice, 2008, p. 568.
Shang, J., Zhang, J., Zhang, T., Huang, H., Zhang, Sh., and Shu, Y., Chin. J. Chem., 2012, vol. 30, no. 7, p. 1624. doi 10.1002/cjoc.201280027
Tverjanovich, A.S., Aver’yanov, A.O., Ilyushin, M.A., Tverjanovich, Yu.S., and Smirnov, A.V., Russ. J. Appl. Chem., 2015, vol. 88, no. 2, p. 226.
Brown, M.E., Dollimore, D., and Galwey, A.K., Compr. Chem. Kinetics, 1980, vol. 22. ?. 1.
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J.A., Peralta, J.E., Jr., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., and Cioslowski, J., Gaussian 09, Revision A1, Gaussian Inc., Wallingford CT., 2009.
Morosin, B., Dunn, R.G., Assink, R., Massis, T.M., Fronabarger, J., and Duesler, E.N., Acta Crystallogr. (C), 1997, vol. 53, p. 1609. doi 10.1107/S0108270197007634
Ilyushin, M.A., Tselinsky, I.V., Ugrumov, I.A., Zhilin, A.Yu., and Kozlov, A.S., Proc. 6 Int. Seminar “New Trends in Research of Energetic Materials,” Pardubice, 2003, p. 146.
Ageev, M.V., Egorov, V.N., Katalkina, V.A., Petrov, V.N., and Chuchupal, P.N., RF Patent 2261951, 2005.
Daoud, S., Berger, T.R., and Villiburn, M.J., US Patent 8444784, 2013.
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © V.K. Golubev, M.A. Ilyushin, 2017, published in Zhurnal Obshchei Khimii, 2017, Vol. 87, No. 2, pp. 312–318.
Rights and permissions
About this article
Cite this article
Golubev, V.K., Ilyushin, M.A. Primary decomposition mechanism of cobalt(III) nitrotetrazolatoammine complexes. Russ J Gen Chem 87, 286–292 (2017). https://doi.org/10.1134/S1070363217020220
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1070363217020220