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. Author manuscript; available in PMC: 2021 Apr 7.
Published in final edited form as: Org Lett. 2020 Apr 22;22(9):3637–3641. doi: 10.1021/acs.orglett.0c01124

Scheme 2.

Scheme 2.

Cheletropic extrusion with pyridotriazole 2. Computed reaction profile with relative free energies (ΔG, computed at 298.15 K and 1 M) and bond distances in kcal/mol and Å, respectively. All data are computed at the SMD-B3LYP-D3/def2-SVP level.