Abstract
The results of quantum chemical calculations for isolated molecules of pentaammine-(5-cyano-2H-tetrazolato-N2)cobalt(III) perchlorate, pentaammine-(5-nitrotetrazolato-N2)cobalt(III) perchlorate, tetraammine-cis-bis(5-nitro-2H-tetrazolato-N2)cobalt(III) perchlorate, and tetraammine-cis-bis(1-methyl-5-aminotetrazolo-N3,N4)cobalt(III) perchlorate, as well as of the products of their possible initial decomposition stage were presented. The energetics and pathways of such reactions were determined. For the first time with the use of quantum chemical calculations it was shown that the decomposition of cobalt amminates can start with destruction of the tetrazole ligand and elimination of molecular nitrogen, rather than with dissociation of the coordinated ammonia molecule from the inner sphere of the cobalt(III) complex. The activation and dissociation energies of these processes were determined.
Similar content being viewed by others
REFERENCES
Matyáš, R. and Pachman, J., Primary Explosives, Heidelberg: Springer, 2013. https://doi.org/10.1007/431
Klapoetke, T.M., Chemistry of High-Energetic Materials, Berlin: Walter de Gruyter, 2017.
Brown, W.E., Dollimore, D., and Galway, A.K., Reactions in the Solid State, in Comprehensive Chemical Kinetics, Bamford, C.H. and Tipper, C.F., Eds., Amsterdam: Elsevier, 1980, vol. 22.
Ilyushin, M.A., Shugalei, I.V., and Sudarikov, A.M., Vysokoenergeticheskie metallokompleksy. Sintez, svoistva, primenenie (High-Energy Metal Complexes: Synthesis, Properties, Application), Saarbrucken: LAP Lambert Academic Publishing RU, 2017.
Ilyushin, M.A. and Shugalei, I.V., in Handbook of Ecomaterials, Martínez, L.M.T., Kharissova, O.V., and Kharisov, B.I., Eds., Cham: Springer Nature Switzerland, 2019, p. 3433. https://doi.org/10.1007/978-3-319-68255-6_46
Smirnov, A.V., Fedotov, S.A., Ageev, M.V., Vedernikov, Yu.N., and Ilyushin, M.A., Boepripasy Vysokoenerg. Kond. Sist., 2018, no. 1, p. 31
Bates, L.R., Proc. 13 Symp. on Explosives and Pyrotechnics, Hilton Head Island (USA), 1986, p. III/1.
Ostrovskii, V.A., Popova, E.A., and Trifonov, R.E., Adv. Heterocycl. Chem., 2017, vol. 123, p. 1. https://doi.org/10.1016/bs.aihch.2016.12.003
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.
Golubev, V.K. and Ilyushin, M.A., Proc. 20 Seminar “New Trends in Research of Energetic Materials,” Pardubice (Czech Republic), 2017, part 1, p. 580.
Golubev, V.K. and Ilyushin, M.A., Russ. J. Gen. Chem., 2017, vol. 87, no. 2, p. 286. https://doi.org/10.1134/S1070363217020220
Golubev, V.K. and Ilyushin, M.A., Proc. 19 Seminar “New Trends in Research of Energetic Materials,” Pardubice (Czech Republic), 2017, part 2, p. 535.
Ilyushin, M.A., Smirnov, A.V., Shugalei, I.V., and Golubev, V.K., Proc. 20 Seminar “New Trends in Research of Energetic Materials,” Pardubice (Czech Republic), 2017, part 2, p. 701.
Ilyushin, M.A., Tverjanovich, Yu.S., Tverjanovich, A.S., Aver’yanov, A.O., Smirnov, A.V., and Shugalei, I.V., Russ. J. Gen. Chem., 2017, vol. 87, no. 11, p. 2600. https://doi.org/10.1134/S1070363217110147
Funding
This study was financially supported by the Russian Foundation for Basic Research (project nos. 16-29-01056-ofi_m, 17-03-00566).
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
No conflict of interest was declared by the authors.
Rights and permissions
About this article
Cite this article
Ilyushin, M.A., Shugalei, I.V., Tverjanovich, A.S. et al. Influence of the Mechanism of the Initial Stages of the Ligand Decomposition on the Initiating Ability of Cobalt(III) Ammine Tetrazolate Complexes. Russ J Gen Chem 90, 640–647 (2020). https://doi.org/10.1134/S1070363220040131
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1070363220040131