Abstract
Quantum-chemical modeling of the retro-Diels–Alder reaction is performed for the cycles of different structure as examples: with (a) alkyl substituents and (b) heteroatoms in a cycle. A topological analysis of the electron density distribution function (QTAIM) is used to analyze transient states and intermediate compounds close to them. Using the obtained data on the structure of transient states and the reaction mechanism, an algorithm for calculating the activation energy of concerted ring cleavage reaction is created within intersecting parabolas (M3IP) approach. The effect the structure of the initial cycle has on the course of the reaction is determined.
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