Реферат: 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.

Библиографическая ссылка: 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

Идентификаторы БД:

Web of science:	WOS:000243827500011
Scopus:	2-s2.0-33845929062
OpenAlex:	W2013837945

Цитирование в БД:

БД	Цитирований
OpenAlex	22
Scopus	20
Web of science	20

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