Exercise 1
| Butadiene
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| Optimised molecule
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HOMO
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LUMO
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It is to be noted that the trans-butadiene form is the lowest global energy minimum. However, it is the cis conformation that is reacting with ethene.
| Ethene
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| Optimised molecule
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HOMO
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LUMO
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| Transition state
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| Optimised TS
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MO 16
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MO 17 (HOMO)
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MO 18 (LUMO)
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MO 19
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Exercise 2
| Cyclohexadiene
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| Optimised molecule
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HOMO
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LUMO
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| 1,3 dioxole
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| Optimised molecule
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HOMO
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LUMO
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| Optimised products
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| Exo product
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Endo product
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| Transition State MOs - Exo product
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| Optimised molecule
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MO 40
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MO 41 (HOMO)
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MO 42 (LUMO)
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MO 43
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| Transition State MOs - Endo product
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| Optimised molecule
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MO 40
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MO 41 (HOMO)
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MO 42 (LUMO)
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MO 43
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Exercise 3
| Optimised structures at 298K
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| Xylylene
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SO2
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Endo TS
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Exo TS
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Cheletropic TS
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Endo Product
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Exo Product
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Cheletropic Product
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