Ab initio study of formation and structure of double Diels-Alder cycloadduct derived from sequential pericyclic reactions of 2-Pyrone with cycloocta-1,5-diene

Article abstract of DOI:10.1016/S0040-4020(97)00774-6

Molecular orbital calculations were carried out to interpret the reaction behavior of the formation reaction and structural feature of double Diels-Alder (DDA) adduct derived from three-step sequential pericyclic reactions of 2-pyrone with cycloocta-1,5-diene. The experimental results are correctly predicted by the ab initio calculations at the 3-21G level.