Synthesis, Characterization and DFT Calculations of Thiosemicarbazone 4-Methoxy Benzaldehyde Zinc Chloride

In this work, nonlinear optical single crystal of Thiosemicarbazone 4-Methoxy Benzaldehyde Zinc Chloride (BLZC) was grown by slow evaporation technique. The grown crystal was subjected to optical characterization by UV-Vis techniques. The Fourier transform infrared (FT-IR) spectrum was recorded in the range 4000cm-1 – 500cm-1. Meanwhile, the DFT computations are performed at B3LYP/6-31G (d, p) level to derive equilibrium geometry, vibrational wavenumbers and first hyper polarizability. The nonlinear characteristic and thermal stability of the crystal were also investigated. The HOMO-LUMO energies show that charge transfer occurs within the molecule. The SHG efficiency was measured using the Kurtz powder technique. The efficiency was found to be higher than that of Urea crystal.