Unusual Structure-Energy Correlations in Intramolecular Diels-Alder Reaction Transition States
Detailed analysis of calculated data from an experimental/computational study of intramolecular furan Diels-Alder reactions has led to the unusual discovery that the mean contraction of the newly forming C-C σ-bonds from the transition state to the product shows a linear correlation with both reaction Gibbs free energies and reverse energy barriers. There is evidence for a similar correlation in other intramolecular Diels-Alder reactions involving non-aromatic dienes. No such correlation is found for intermolecular Diels-Alder reactions.
10.3390/molecules191015535Final published version Open
MSU Digital Commons Citation
Żurek, Justyna M.; Rae, Robert L.; Paterson, Martin J.; and Bebbington, Magnus, "Unusual Structure-Energy Correlations in Intramolecular Diels-Alder Reaction Transition States" (2014). Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works. 108.