Insights into the influence of hydrogen bonding interactions and proton-transfer behaviours in excited state of DNHBO fluorophore: solvent effects

Inspired by designing distinguished optical materials, novel organic molecules with ESIPT characteristics have become the hot topic in current research. Dual-m-N,N-dimethylaniline substituted HBO derivative (DNHBO), as a kind of new dual solid-state and solution-state emission (DSSE) emitter, is focused on its excited state dynamics theoretically in this work. Considering four aprotic solvents with different polarities, the solvent-polarity-regulated photo-induced hydrogen bonding interactions and associated ESIPT behaviours are confirmed. Briefly speaking, via comparing and metering the magnitudes of excited-state reaction barriers in different solvents, we claim that nonpolar solvents drive the ESIPT reaction for DNHBO fluorophore.