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. 2023 Jan 30;14(5):1222–1229. doi: 10.1021/acs.jpclett.2c03797

Figure 5.

Figure 5

Pathways of the recombination process for the three possible tautomers of the imidic acid group obtained at the end of CT-state MDs. (a) ZE to ZZ tautomer conversion. (b) EE tautomer evolving to the amide form. (c) Switch from EE to ZE tautomer during the CT-state simulation and subsequent formation of the ZZ tautomer.