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dc.contributor.authorNohira, Hiroyuki
dc.contributor.authorNohira, Toshiyuki
dc.contributor.alternative野平, 俊之
dc.description.abstractFor sigmatropic reactions, such as [1, 3] and [1, 5] hydrogen shifts, the Cope and Claisen rearrangements, and the Berson–Nelson rearrangement, no correlation diagrams consistent with the classical electronic formulas have been reported. Here, we report dynamic correlation diagrams for these sigmatropic reactions based on orbital phase conservation theory. The diagrams are consistent with both the selection rules of sigmatropic reactions proposed by Woodward and Hoffmann and classical electronic formulas.
dc.publisherWorld Scientific Publishing
dc.rights© The Author(s)
dc.rightsThis is an Open Access article published by World Scientific Publishing Company. It is distributed under the terms of the Creative Commons Attribution 4.0 (CC-BY) License. Further distribution of this work is permitted, provided the original work is properly cited.
dc.subjectBond theory
dc.subjectdynamic correlation diagram
dc.subjectorbital phase conservation theory
dc.subjectsigmatropic rearrangement
dc.titleDynamic correlation diagrams for sigmatropic reactions based on orbital phase conservation theory
dc.type.niitypeJournal Article
dc.identifier.jtitleJournal of Theoretical and Computational Chemistry
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