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- Title
Secondary processes in the mechanism of gas-phase monomolecular destruction of o-nitrotoluene.
- Authors
Nikolaeva, E.; Shamov, A.; Khrapkovskii, G.
- Abstract
A density functional theory method, B3LYP/6-31+G(2df,p), has been used to study the secondary processes of the most probable mechanism of gas-phase thermal decomposition of o-nitrotoluene (accompanied with formation of the aci-form at the first stage). The secondary processes of isomerization of aci-nitrotoluene have been recognized as the rate-limiting steps. This is consistent with results of earlier theoretical studies. The results on isomerization of the HONO group in the aci-form of o-nitrotoluene reported herein have substantially corrected the earlier suggested mechanism of thermal degradation of o-nitrotoluene.
- Subjects
QUANTUM chemistry; NITROTOLUENE; ORGANONITROGEN compounds; ISOMERIZATION; ACIDS
- Publication
Russian Journal of General Chemistry, 2014, Vol 84, Issue 11, p2076
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1134/S1070363214110048