Proton transfer induced excited-state aromaticity gain for chromophores with maximal Stokes shifts.

Excited state aromaticity (ESA) offers a fascinating route for driving photophysical and photochemical processes but is challenging to harness fully due to its inherent association with unstable antiaromatic ground states. Here, we propose to circumvent this problem the introduction of a new class of photophysical processes, the generation of ESA an excited-state intramolecular proton transfer. We select twelve candidate molecules based on the cyclobutadiene and pentalene scaffolds and investigate their ground and excited state properties using computation.