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Alejandro Morales-Bayuelo Understanding the electronic reorganization in the thermal isomerization reaction of trans-3,4-dimethylcyclobutene. Origins of outward Pseudodiradical {2n + 2π} torquoselectivity International Journal of Quantum Chemistry 113

Article first published online: 6 NOV 2012 | DOI: 10.1002/qua.24354

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Theoretical modeling by first-principles provides detailed insight into the stereospecific thermal isomerization reaction of trans-3,4-dimethylcyclobutene. The topological analysis of the electron localization function explains electronic reorganization through a pseudodiradical as opposed to a pericyclic reorganization process.

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