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. Author manuscript; available in PMC: 2022 Apr 21.
Published in final edited form as: Acc Chem Res. 2021 Aug 22;54(17):3476–3490. doi: 10.1021/acs.accounts.1c00368

Figure 4.

Figure 4.

Mechanism of py3TiCl2(NPh)-catalyzed [2+2+1] pyrrole synthesis. Computed free energies (M06/6–311G(d,p)/SMD, PhCF3, 115 °C) for R = Me. Reaction energy span reads from IM4-Dimer to IM8.