Question

a: Build a table for the HOMO-LUMO energy gap for a reaction between each diene and each dienophile: - cyclohexadiene and ethylene - cyclohexadiene and acrolein - cyclohexadiene and ethenamine - cyclohexadiene and ethylene - ethylene and cyclohexa-2,4-dienylamine - ethylene and cyclohexa-1,3-diene-1-carbaldehyde - anthracene and maleic anhydride b: Directly compare how the HOMO-LUMO energy gap changes when varying the diene and the dienophile (this may be best accomplished by looking at one diene and varying the dienophile, then looking at a second diene and varying the dienophile, and then looking at the last diene and varying the dienophile). c: Based on the energy gaps calculated above, predict which reaction will proceed the fastest and which will proceed the slowest. d: Anthracene has three rings. Based on the frontier densities found in Tables 3 and 4, predict the most likely site of a Diels-Alder reaction.

          a: Build a table for the HOMO-LUMO energy gap for a reaction between each diene and each dienophile:
- cyclohexadiene and ethylene
- cyclohexadiene and acrolein
- cyclohexadiene and ethenamine
- cyclohexadiene and ethylene
- ethylene and cyclohexa-2,4-dienylamine
- ethylene and cyclohexa-1,3-diene-1-carbaldehyde
- anthracene and maleic anhydride

b: Directly compare how the HOMO-LUMO energy gap changes when varying the diene and the dienophile (this may be best accomplished by looking at one diene and varying the dienophile, then looking at a second diene and varying the dienophile, and then looking at the last diene and varying the dienophile).

c: Based on the energy gaps calculated above, predict which reaction will proceed the fastest and which will proceed the slowest.

d: Anthracene has three rings. Based on the frontier densities found in Tables 3 and 4, predict the most likely site of a Diels-Alder reaction.

Added by James C.

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