Thermal decomposition mechanisms of nitro-1,2,4-triazoles: A theoretical study Full article
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Russian Chemical Bulletin
ISSN: 1573-9171 , E-ISSN: 1066-5285 |
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| Output data | Year: 2006, Volume: 55, Number: 8, Pages: 1388-1410 Pages count : 23 DOI: 10.1007/s11172-006-0430-9 | ||||||||
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Abstract:
Possible decomposition mechanisms of C-nitro-and N-nitro-1,2,4-triazoles were simulated. We showed that in addition to the experimentally detected thermolysis products including N2, N2O, NO, CO2, HCN, HNCO, 1,2,4-triazole, 3(5)-nitroso-1,2,4-triazole, and 1,2,4-triazolone, some other decompositon products (H2O, CO, NO2, cyanamide, cyanuric acid, and melamine) can be formed. Using the density functional approach (B3LYP/6-31G* approximation), we assessed the most favorable thermal decomposition pathways of nitrotriazoles and studied the relationships between the thermolysis pathways of these substances and their molecular and electronic structures. We found a correlation between the energy gap width (energy difference between the frontier molecular orbitals) and the stabilities of the C-nitro-1,2,4-triazole tautomers to thermal decomposition.
Cite:
Korolev V.L.
, Petukhova T.V.
, Pivina T.S.
, Porollo A.A.
, Sheremetev A.B.
, Suponitskii K.Y.
, Ivshin V.P.
Thermal decomposition mechanisms of nitro-1,2,4-triazoles: A theoretical study
Russian Chemical Bulletin. 2006. V.55. N8. P.1388-1410. DOI: 10.1007/s11172-006-0430-9 WOS Scopus OpenAlex
Thermal decomposition mechanisms of nitro-1,2,4-triazoles: A theoretical study
Russian Chemical Bulletin. 2006. V.55. N8. P.1388-1410. DOI: 10.1007/s11172-006-0430-9 WOS Scopus OpenAlex
Identifiers:
| Web of science: | WOS:000243827500011 |
| Scopus: | 2-s2.0-33845929062 |
| OpenAlex: | W2013837945 |