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Spin-Coupled Description of Aromaticity in the Retro Diels-Alder Reaction of Norbornene

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JournalJournal of Physical Chemistry A
DatePublished - 18 Dec 2008
Issue number50
Volume112
Number of pages6
Pages (from-to)12823-12828
Original languageEnglish

Abstract

The electronic rearrangements along the lowest-energy path for the gas-phase retro Diels-Alder reaction of norbornene are monitored using spin-coupled theory. We find that the most dramatic changes to the electronic structure occur in a relatively narrow interval in which the system passes through a geometry at which it can be considered to be significantly aromatic. We provide an estimate of the vertical resonance energy. Our results are consistent with the anticipated synchronous "aromatic" nature of this reaction, but we find that the key changes occur a little before the actual transition state is reached.

    Research areas

  • VALENCE-BOND DESCRIPTION, CHEMICAL-REACTION MECHANISMS, 1,3-DIPOLAR ADDITION, TRANSITION STRUCTURES, ELECTRONIC MECHANISM, FULMINIC ACID, AB-INITIO, ETHENE, CYCLOPENTADIENE, REORGANIZATION

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