Physical optical properties and crystal structures of organic 5-sulfosalicylates – Theoretical and experimental study

A discussion on the possible application of the organic 5-sulfosalicylates as organic materials with tunable optical and non-linear-optical (NLO) properties is performed on the basis of the experimental crystallographic and spectroscopic methods such as single crystal X-ray diffraction, electronic absorption, diffuse reflectance and fluorescence spectroscopy in condense phase, conventional and linear-polarized IR- and Raman spectroscopy in solid-state. The model systems 5-sulfosalicylic acid dihydrate (1), 4-aminobenzamidinium bis(5-sulfosalicylicilate) monohydrate (2) and 5-sulfosalicylicilate salt of glycinamide (3), comparing with the as well as theoretical quantum chemical calculations of the systems neutral 5-sulfosalicylic acid (I), its mono-(Ia) and dianion (Ib), respectively.

► Organic 5-sulfosalicylates as marked NLO materials – application in THz-technologies. ► Vibrational phenomena in solid-state – IR-, Raman and THz-spectroscopy – complete identification and detection of materials. ► Solid-state DFT methods – promising approaches for prediction of the optical phenomena in solid-state.