LAUSR

Semi-organic non-linear optical crystals of tetrakis (thiourea) palladium chloride (TTPC) were synthesized by a slow evaporation method. X-ray diffraction analysis performed on the title crystal established its orthorhombic structure and Pna2 1 space group. The crystalline perfection was investigated by means of high resolution X-ray diffraction (HRXRD) measurements. The values of transmittance, cutoff wavelength, refractive index and single oscillator parameters were computed through ultraviolet (UV) transmittance analysis. The second harmonic generation efficiency (SHG) of the TTPC crystals was verified by the Kurtz Perry technique. The potential of TTPC to act as a NLO material was further envisaged by the hyperpolarizability studies which resulted in higher values of dipoles and polarizability. To shed light on the pattern of charge distribution and donor-acceptor interactions prevailing in TTPC crystals, natural bond orbital (NBO) analysis was performed. Laser damage threshold (LDT) analysis on TTPC resulted in a LDT value of 5.1 GW/cm 2. The low birefringence value calculated from birefringence patterns attested the to suitability of the crystal to be used in harmonic generation devices. Using the HOMO-LUMO approach the values of significant global chemical molecular reactivity descriptors were determined.