Computed Molecular Orbital JMols

Exercise 1: Reaction of Butadiene with Ethylene

(When recalculating geometries for MOs, be careful when you use opt (looks like you accidentally left in opt=noeigen which triggered an optimisation). Your geometries labelled 'TS' are the products as a result Tam10 (talk) 14:19, 13 December 2016 (UTC))

Figure 1. MO of Transition State - MO 17

Figure 2. MO of Transition State - MO 18

Figure 3. MO of Product 3 - MO 17

Figure 4. MO of Product 3 - MO 18

Exercise 2: Reaction of 1,3-Cyclohexadiene and 1,3-Dioxole

Figure 5. MO 40 of Endo Product - Anti-symmetric - Lowest Energy of Frontier Orb

Figure 6. HOMO MO 41 of Endo Product - Symmetric - 2^nd Lowest Energy of Frontier Orb

Figure 7. LUMO MO 42 of Endo Product - Symmetric - 2^nd Highest Energy of Frontier Orb

Figure 8. MO 43 of Endo Product - Anti-symmetric - Highest Energy of Frontier Orb

(You should include exo as well Tam10 (talk) 14:19, 13 December 2016 (UTC))