FT-IR, FT-Raman and computational study of 1H-2,2-dimethyl-3H-phenothiazin-4[10H]-one

FT-IR and FT-Raman spectra of 1H-2,2-dimethyl-3H-phenothiazin-4[10H]-one were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G(d) and B3LYP/6-31G(d) basis. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in infrared and Raman spectroscopies of the studied molecule. The first hyperpolarizability, infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in agreement with XRD crystal structure data. The red shift of the NH stretching wavenumber in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond.