Theoretical and experimental analysis on spectral,hyperpolarizability and dielectric properties of semi-organic nonlinear optical crystal: Potassium boromalate hydrate (PBH)

Semi-organic potassium boromalate hydrate KBC₈H₈O₁₀·H₂O (PBH) salt was synthesized by reflux method and grown as single crystals by slow evaporation technique. The single crystal X-ray diffraction, Fourier transform infra red (FT-IR) and Fourier transform Raman spectral analyses were carried out to confirm the grown crystals. The factor group analysis was performed and the possible vibrational modes were predicted for PBH. The first order hyperpolarizability value calculated by quantum chemical calculations is well supported by the results obtained from Kurtz–Perry powder technique. The transparency in the entire blue, green and IR region makes it a valid candidate for the NLO applications. From the dielectric studies it is inferred that conductance predominates at low frequency region due to the exchange of electrical charges at crystal surface which results in the local displacement of electrons in the direction of the applied field.