l-Histidinium thiocyanurate: Experimental and theoretical studies of a new nonlinear optical material.

A new organic compound, l-histidinium thiocyanurate thiocyanuric acid dihydrate, has been synthesized and characterized by single crystal X-ray diffraction, infrared spectroscopy and nonlinear optical measurements. The efficiency of the second-harmonic generation was evaluated with the Kurtz and Perry powder method at a fundamental wavelength of 1064nm. By using the experimental structure, the molecular first hyperpolarizability tensor was determined with Hartree-Fock and density functional theory methods. The second-order susceptibility tensor of the crystal was evaluated using the oriented gas model with the Lorenz-Lorentz and the Wortmann-Bishop local-field corrections.