Fig. 8. Optimized structures of 3, 4 and TS2′ at the BP86/B1 level of theory and 10, TS4 and TS7 at the B3LYP/B1 level of theory. (See computational details for basis set information and justification of employing the respective methods.) Important interatomic distances (Å) and angles (°) are also shown. Isopropyl groups are omitted for clarity.
