A computational investigation on the intramolecular hydrogen bonding interaction and excited state intramolecular proton transfer process in 2-quinolin-2-yl-phenol

► The photophysics of a heterocyclic compound 2-quinolin-2-yl-phenol is studied theoretically. ► DFT-based calculation reveals ESITP leading to large Stokes shifted emission. ► Intramolecular H-bonding (IMHB) is explored from structural and IR spectral analysis. ► Topology of electron density in IMHB is explored from AIM calculations. ► Integrated AIM properties and aromaticity are exploited to highlight resonance-assisted H-bond.