Rep:Mod:transstates mkn112 logfiles

Tutorial: The Cope rearrangement

Optimising the reactants and products

1. Optimisation of the 1,5-hexadiene with an anti-linkage: log
2. Optimisation of the 1,5-hexadiene with gauche-linkage: log
3. Optimisation of the 1,5-hexadiene conformer with the lowest energy: log
4. Optimisation of the anti2 1,5-hexadiene conformer: log
5. Re-optimisation of the anti2 1,5-hexadiene conformer (DFT/6-31G): log
6. Frequency calculation for anti2 DFT/6-31G optimised molecule: log

Optimising the "boat" and the "chair" transition structures

1. Optimisation of the allyl fragment: log
2. Optimisation of the chair transition structure TS (Berny): log
3. Optimisation of the chair transition structure using the frozen coordinate method: log
4. Optimisation of the boat transition structure using QST2 method starting from the antiperiplanar conformation: log
5. Optimisation of the boat transition structure using QST2 method starting from the gauche conformation: log
6. Frequency calculation for the boat transition structure optimised in (5): log
7. Optimisation of the boat transition structure using QST3 method starting from antiperiplanar conformation: log
8. IRC for the chair transition structure optimised in (3) - 50 steps: log
9. IRC for the chair transition structure optimised in (3) - 70 steps: log
10. Re-optimisation of the boat transition structure using QST2 method starting from the gauche conformation (DFT/6-31G): log
11. Frequency calculation for the boat transition structure optimised in (10): log

Exercise: The Diels-Alder Cycloaddition

The reaction of cis-butadiene with ethene

Everything was optimised using semi-empirical AM1 method.

1. Optimisation of ethene: log
2. Optimisation of cis-butadiene: log
3. Optimisation of the transition state with the frozen coordinates: [log
4. Optimisation of the transition state with the relaxed coordinates: log
5. Frequency computation of the optimised TS: log
6. IRC pathway computation for the TS (50 steps): log
7. IRC pathway computation for the TS (100 steps): log

The reaction of cyclohexa-1,3=diene with maleic anhydride

1. Optimisation of maleic anhydride: log
2. Optimisation of cyclohexadiene: log
3. Optimisation of the exo transition state: log
4. Frequency calculation for the exo transition state: log
5. IRC pathway for the exo transition state: [1]
6. Optimisation of the endo transition state: log
7. Frequency calculation for the endo transition state: log
8. IRC pathway for the endo transition state: log