Quantum-Mechanical Modeling of the Concerted Ring Cleavage Reactions

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...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2020-05, Vol.94 (5), p.972-978
Main Authors: Emel’yanova, N. S., Pokidova, T. S.
Format: Article
Language:English
Subjects:
Algorithms
Chemical reactions
Chemistry
Chemistry and Materials Science
Cleavage
Density distribution
Distribution functions
Electron density
Modelling
Parabolas
Physical Chemistry
Proceedings of the Conference “Physical Chemistry in Russia and Beyond: From Quantum Chemistry to Experiment” (Chernogolovka)
Quantum chemistry
Reaction mechanisms
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Summary: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.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024420050052