Unveiling the sensing mechanism at the molecular level: a DFT study on the disaggregation of perylene diimide radical anion pimers.

The radical anion of amide-functionalized perylene diimide (TFPDIOH˙-) aggregates into a pimer that is stabilized through pancake bonding. In the presence of primary amines, this pimer can undergo disaggregation, offering potential for responsive org…

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