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.
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Original Russian Text © E.V. Nikolaeva, A.G. Shamov, G.M. Khrapkovskii, 2014, published in Zhurnal Obshchei Khimii, 2014, Vol. 84, No. 11, pp. 1777–1779.
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Nikolaeva, E.V., Shamov, A.G. & Khrapkovskii, G.M. Secondary processes in the mechanism of gas-phase monomolecular destruction of o-nitrotoluene. Russ J Gen Chem 84, 2076–2078 (2014). https://doi.org/10.1134/S1070363214110048
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DOI: https://doi.org/10.1134/S1070363214110048