Abstract
Wave functions and energies are calculated for cyclopentadiene, cyclopentadienone, and maleic anhydride under the LCAO-MO approximation with a basis set of atomic orbitals which is comprised of all valence electrons. The geometries of the molecules, required as inputs to the MO calculations, are determined with a procedure which minimizes the ring angular deformation energy. The various possible Diels-Alder reactions of these compounds are then considered. Second-order perturbation theory, with variable overlap integrals and including all interactions, is used to estimate the energies of transition intermediates or states which correspond closely to π complexes. Predicted endo-exo isomeric adduct ratios are in agreement with experimentally known values. Predictions of the relative rates for Diels-Alder reactions reflect the correct order and magnitude of reactivity, where experimental results are known.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
