With the density functional method B3LYP/6-31+G(2df,p), using the application program package GAUSSIAN’09 the secondary processes of the most probable mechanism of gas phase thermal decomposition of o-nitrotoluene were studied; it is linked with formation of o-nitrotoluene aci-form at the primary stage. The secondary processes of isomerization of aci-nitrotoluene are the limiting stages. This conclusion is in concordance with the existing results of theoretical studies. The new results related to isomerization of HONO group in aci-form of o-nitrotoluene are essentially correcting the earlier proposed mechanism of thermal decomposition of o-nitrotoluene.
теоретическое исследование, о-нитротолуол, механизм термического распада, энтальпии активации, аци-форма, бициклические интермедиаты, DFT, B3LYP, theoretical study, o-nitrotoluene, mechanism of thermal decomposition, activation enthalpies, aci-form, bicyclic intermediates, DFT, B3LYP
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