Experimental and Theoretical Study on the Interaction of P-Aminophenol Hydrochloride with H2O

UV-Vis absorption spectra, cyclic voltammetry and 1 H nuclear magnetic resonance ( 1 H NMR) spectra were applied to explore the hydrogen bond interactions of p-aminophenol hydrochloride (PAH) with H 2 O. The results indicated the hydrogen bonds were formed in PAH–H 2 O system. The anodic/cathodic peak potentials and UV-Vis absorption bands of PAH in H 2 O could be affected due to the interactions. The results of density functional theory, atoms in molecules theory and natural bond orbital analyses further confirmed the existence of hydrogen bonds between the phenolic hydroxyl, –NH 3 + protons and Cl − of PAH and H 2 O. Furthermore, the π-π stacking was suggested between PAH benzene rings from the 1 H NMR spectra at higher concentrations.