Cyclopentadiene is a fairly common reagent in both organic and organometallic synthesis, however its use is complicated by its facile dimerization into dicyclopentadiene via a Diels-Alder cycloaddition.
Your PI Prof. Batman and his lab manager Dr. Robin ask if you could use your newfound computational skills to study this reaction. In particular, they’d like to know:
- The relative energies of the exo- and endo-dicyclopentadiene isomers,
- The free energy of dimerization (ΔGrxn), and
- The kinetic product1 of the reaction (unless you’ve done completed the Long Course you won’t be able to do this one just yet)
See if you can do this one yourself!
Check your work with the solution in the code repo or literature values.2,3,4
References
(1) Thermodynamic versus kinetic reaction control
(2) Dicyclopentadiene
(3) J. Loss Prev. Process Ind. 2016, 44, 433–439
(4) Ind. Eng. Chem. Res. 2019, 58 (50), 22516–22525