title: Unusual structure-energy correlations in intramolecular Diels-Alder reaction transition states.
abstract: 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.
authors.affiliation: Institute of Chemical Science, School of Engineering and Physical Sciences, William Perkin building, Heriot-Watt University, Edinburgh EH14 4AS, UK.
authors.forename: Justyna M
authors.initials: JM
authors.lastname: Zurek
authors.affiliation: Institute of Chemical Science, School of Engineering and Physical Sciences, William Perkin building, Heriot-Watt University, Edinburgh EH14 4AS, UK.
authors.forename: Robert L
authors.initials: RL
authors.lastname: Rae
authors.affiliation: Institute of Chemical Science, School of Engineering and Physical Sciences, William Perkin building, Heriot-Watt University, Edinburgh EH14 4AS, UK. m.j.paterson@hw.ac.uk.
authors.forename: Martin J
authors.initials: MJ
authors.lastname: Paterson
authors.affiliation: Institute of Chemical Science, School of Engineering and Physical Sciences, William Perkin building, Heriot-Watt University, Edinburgh EH14 4AS, UK. m.w.p.bebbington@hw.ac.uk.
authors.forename: Magnus W P
authors.initials: MW
authors.lastname: Bebbington
mesh_terms: D008956:Models, Chemical