Dataset for Photochemical, spectroscopic and electrochemical properties of new phenothiazine photosensitizer

Dataset belongs to the characterization of the photochemical, spectroscopic and electrochemical properties of newly synthesized phenothiazinium photosensitizer. It includes characterization of all synthesized compounds using HPLC, NMR, UV-Vis spectroscopy, MS/MS, elemental analysis. The electrochemical properties were investigated by means of cyclic voltammetry on platinum working electrode in bulk and also in thin-layer spectroelectrochemical cell accompanied with semitransparent platinum electrode. Absorption spectra in UV-Vis range and emission spectra (fluorescence) of compounds and their reduction products were recorded using in-situ UV-Vis-FL-spectroelectrochemistry. Theoretical calculations involved the density functional theory (DFT) and time-dependent (TD) DFT calculations implemented within the Gaussian 09 program. The B3LYP/6-31G(d,p) method was used for geometry optimization and electronic structure determination. The Solvation Model Density was employed in TDDFT/B3LYP/6-31G(d,p) calculations of absorption spectra to simulate the methanol and acetonitrile solvents effect.