Insight into the probe BTFMB responses to hydrogen peroxide switching on ESIPT reaction

Modified 2-(2′-hydroxyphenyl) benzothiazole probe BTFMB response to hydrogen peroxide to generate BTFM-OH. We focus on the theoretical exploration of photophysical and photochemical processes of excited state proton transfer. By bond parameters, infrared vibration spectra, independent gradient models isosurface and scatter plots, excited-hydrogen bond enhancement mechanism is certified. Calculated NMR and electronic spectra keep lines on the experimental values, indicating the reliability of the calculation method. Plotted potential energy curves and intrinsic reaction coordinates reveal the proton transfer path. Finally, values of polarizability, first-hyperpolarizability and dipole moment are computed to prove BTFM-OH having well nonlinear optical effect.