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. Author manuscript; available in PMC: 2018 Oct 5.
Published in final edited form as: ACS Catal. 2018 Jul 17;8(9):7907–7914. doi: 10.1021/acscatal.8b02206

Figure 1.

Figure 1.

Computed reaction profile for the process involving methyl-substituted MA 1a and dirhodium-bound carbene 2a-Rh2. Relative free energies (ΔG, computed at 298.15 K and 1 M) and bond distances are given in kcal/mol and angstroms, respectively. All data have been computed at the SMD(CH2Cl2)-B3LYP-D3/def2-SVP level. Values within parentheses were computed at the SMD(CH2Cl2)-B3LYP-D3/def2-TZVPP//SMD(CH2Cl2)-B3LYP-D3/def2-SVP level.16