The impact of π-π stacking interactions on photo-physical properties of hydroxyanthraquinone (HA) has been investigated using the density functional (DFT) and time-dependent density functional theory (TD-DFT) calculations in the gas phase and solution media. The vertical transition is characterized with strong HOMO-LUMO transition in the complexes. The intramolecular hydrogen bond (IHB) made in the HA and π-π complexes is strengthened after S → S excitation, such that the proton transfers is facilitated in the first excited state. The complexes exhibit an exothermic excited state intramolecular proton transfer (ESIPT) in the solution media, which is a barrierless process for some complexes. The π-π stacking interaction affects the absorption and emission bands of HA, and provides a large Stokes shift. This indicates the desirable fluorescence properties of π-π complexes, which are cross-validated by geometries, potential energy curve scannings, electronic and vibrational spectra, and frontier molecular orbital analyses.
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