Theoretical insights into photo‐induced behavior for 3‐(1<i>H</i>‐phenanthro[9,10‐<i>d</i>]imidazol‐2‐yl)‐9‐phenyl‐9<i>H</i>‐carbazol‐4‐ol fluorophore: Solvation effects

Abstract Excited‐state intramolecular proton transfer (ESIPT) reaction, as one of the most fundamental photochemical behaviors, plays a crucial role in design novel optical materials. This study investigates photo‐induced hydrogen bonding behaviors and related ESIPT process 3‐(1 H ‐phenanthro[9,10‐ d ]imidazol‐2‐yl)‐9‐phenyl‐9 ‐carbazol‐4‐ol (CHPHI) solvents with varying polarities. Based on analyses core‐valence bifurcation (CVB) index, geometrical structure parameters, topological analysis, infrared (IR) vibrational spectra, we infer that light excitation facilitates enhancement bonding. phenomenon can promote process. In particular, have observed becomes more pronounced solvent polarity weakens. To further investigate relationship between behavior, conduct an exploration frontier molecular orbitals (MOs) CHPHI. Finally, by comparing magnitudes excited‐state barriers different solvents, claim nonpolar drive reaction for CHPHI fluorophore.