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FMOs and FMOLs of betaine-30. FMOs, (a) HOMO and (b) LUMO, are too delocalized to show a clear trend of the CT process. FMOLs, (c) HOMOL and (d) LUMOL, clearly show that the electron transfers from the lower aromatic ring to the upper aromatic ring when the molecule is excited, which is consistent with the experimental result.67 Iso = 0.02.
