Correction to “Photochemical Deracemization of 4,7-Diaza-1-isoindolinones by Unidirectional Hydrogen Atom Shuttling”

In the original article, Figure erroneously showed a 3-benzyl-4,6-diaza-1-isoindolinone instead of the investigated 3-benzyl-4,7-diaza-1-isoindolinone (ent-2b) as the substrate for catalyst 1b. A corrected version of Figure is attached. The computed values reported in the article were not affected and correctly refer to compound ent-2b and the products derived from it.

2.

Computed free energy reaction profile for the photocatalytic deracemization of rac-2b. Electronic energies are calculated at the PW6B95-D4/def2-QZVPP//PBEh-3c level of theory (see the SI for details on the free energy contributions). Relative free energies are given relative to the most stable dimer species of rac- 2b and 1b in the electronic ground state. The reactive hydrogen atom is highlighted in yellow. The open-shell singlet S₀(4b·1b′)* is structurally indistinguishable from the shown T₁(4b·1b′)*.

In the calculations presented in the Supporting Information (SI), 3-benzyl-4,6-diaza-1-isoindolinone was erroneously taken as the substrate for catalyst 1a. The calculations have now been repeated for substrate ent-2b, and the SI has been updated accordingly. The corrected SI (changed parts shaded in gray) and the corrected xyz files are available herein.

These corrections do not affect the scientific content nor the conclusions presented in the published article.

The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/jacs.5c12600.

• Experimental procedures, analytical data and NMR spectra for all new compounds, HPLC traces of all compounds (racemates, enantioenriched products, consecutive products), optimization and mechanistic experiments, details of the quantum chemical calculations (corrected) (PDF)

• Optimized geometries of the molecules considered in the computational study (corrected) (ZIP)