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Spin-coupled study of the electronic mechanism of the hetero-diels-alder reaction of acrolein and ethene

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JournalJournal of Physical Chemistry A
DatePublished - 13 Jan 2005
Issue number1
Number of pages5
Pages (from-to)231-235
Original languageEnglish


Modern valence bond theory, in its spin coupled form. is used to elucidate the electronic rearrangements that take place during the Course of the gas-phase hetero-Diels-Alder cycloaddition reaction of s-cis-acrolein (cis-1-oxabutuadiene or cis-propeneal) and ethene. It is found that the most dramatic changes to the electronic structure occur in a relatively narrow interval of the reaction pathway soon after the transition state and that the system passes through a geometry at which it can be considered to be significantly aromatic. Although concerted. the reaction is markedly asynchronous. with the breaking of the carbon-oxygen pi bond and the formation of the new carbon-oxygen sigma bond. "lagging behind" somewhat the other bond-making and bond-breaking processes.

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