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Computed Regioselectivities for (5+2) Cycloadditions of ACE and Substituted Alkynes.
| ||||
|---|---|---|---|---|
| entry | R | ΔΔG‡ (TS3a–TS3b)a | predicted ratio b | exp. ratiob |
| 1 | CH2OH 24 | −4.1 | >20:1 | >20:1 |
| 2 | TMS 25 | −2.4 | >20:1 | 10:1 |
Gibbs free energy differences between TS3a and TS3b in kcal/mol.
Ratio of 3a : 3b; exp. ratio from Table 7 of ref. 14b.
