Synthesis and characterization of novel thiosemicarbazide for nonlinear optical applications: combined experimental and theoretical study

(E)-4-(4-methoxyphenyl)-1-((E)-3(2nitrophenyl) allylidene) thiosemicarbazide was synthesised and screened for nonlinear optical properties. The novel compound has been characterized by infrared spectroscopy, H-1 and C-13 nuclear magnetic resonance. The experimental and theoretical optical gap energy is obtained using the Tauc method and density functional theory and has been estimated to be around 2.72 and 2.69 eV, respectively. The synthesized thiosemicarbazide exhibits efficiency hyper-Rayleigh scattering hyperpolarizability is calculated to be 6794.51 a.u. at the PBE0 functional. A direct relationship of the hyper-Rayleigh scattering hyperpolarizability with the optical band gap and between the hyper-Rayleigh scattering hyperpolarizability and electric field-induced second harmonic generation is found. The study showed the potential of the novel thiosemicarbazide as nonlinear optical candidates.