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Figure 1
Chemical structure of MLX in its most thermodynamically stable enolic form, as well as five possible tautomeric forms, two of which are zwitterionic. Next to each possible tautomeric form is its relative gas-phase energy with respect to the most stable form. The energies were calculated at the B3LYP-GD3BJ/6-311G(d,p) level of theory.

IUCrJ
Volume 12| Part 1| January 2025| Pages 109-122
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524011898