Decomposition reactions of azo compounds, as studied by quantum chemistry methods and the parabolic modelстатья
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Дата последнего поиска статьи во внешних источниках: 16 июня 2022 г.
Аннотация:Decomposition reactions of azoalkanes of diff erent structure were studied by quantumchemistry methods (MP2/6-311++G** calculations) and by the method of three intersectingparabolas (M3IP). The MP2 method was used to obtain the transition-state geometries,the bond lengths in the molecules under study, and the activation energies. Possiblemechanisms of decomposition are discussed. Concerted decomposition of branched azoalkaneswas shown to be the most probable mechanism of the process. The M3IP methodwas used to calculate the kinetic and thermodynamic parameters of concerted decompositionof azoalkanes and to determine and evaluate the main factors aff ecting the activationenergy (E). The stabilization energy of the radical being formed in the decompositionreaction is one of the key factors determining the concerted mechanism. The kinetic parameterscalculated by the two independent methods are in good agreement.