The first can be done conveniently from our mopac
submit page, where a Diels-Alder section is found. Check the
"Substituted transition states" link for suggestions on how to proceed.
This part could be done before embarking upon the more sophisticated and
time-consuming orbital calculations.
In the pages below the emphasis is on the substituent effect on orbitals,
which should give an explanation for the substituent effect on product
formation.
Cosmoplayer or another VRML viewer is required, and some patience,
as both the calculations and the transfer of the large VRML files may take
quite long.