Skip to main content
. 2024 Jul 3;14(29):21035–21046. doi: 10.1039/d4ra03222e

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