Results for the trimolecular mechanism in computed using DLPNO-CCSD method using the def2-TZVPp basis set on B3LYP-D3/6-31g(d,p) geometries. The first column shows the pro-chiral face arrangement. ΔE# labels the transition state energies; ΔECMPX labels the stabilization energies of the pre-reaction complexes, and ΔER the energy differences between the product complex and the pre-reaction complex. Energies are in kcal mol−1.
| Isomer[b] | ΔECMPX | ΔE# | ΔER |
|---|---|---|---|
| (Re,Re)-5 | −11.39 | 1.42 | −26.99 |
| (Re,Si)-5 | −18.00 | 2.79 | −18.27 |
| (Re,Re)-6 | −19.22 | 3.46 | −20.62 |
| (Re,Si)-6 | −18.01 | 11.31 | −21.84 |