Photoluminescence, Third-Order Nonlinear Optical and DFT Studies of Hydrazonium L-Tartrate – Combined Experimental and Theoretical Studies

Abstract

Abstract Isothermal solvent evaporation method was employed to grow Undeuterated Hydrazonium L-tartrate (HLT) single crystals using water:methanol (5:1) solution as a solvent. The proton and carbon positions of HLT have been revealed by 1H and 13C NMR spectrum, respectively. The energy emission behaviour of HLT were analysed by photoluminescence spectrum. The nonlinear refractive index (n2), nonlinear absorption coefficient (β) and third order nonlinear susceptibility (χ 3) of HLT single crystal were determined by adapting Z-scan technique. Quantum chemical calculations on HLT was carried out by DFT using B3LYP/6-311++G(d,p) basis set. The predicted first hyperpolarizability of HLT is found to be 1.09 times greater than that of urea and suggests that HLT could be an attractive material for NLO applications. The predicted HOMO-LUMO energies of HLT confirmed that charge transfers occur within the molecule. The molecular bond strength and stability of the title compound were analysed by employing NBO analysis. The other molecular properties such as Mulliken atomic charge, ESP map, thermodynamic functions and perturbation theory energy have also been investigated. These investigations have been carried out for the first time, to the best our knowledge, in order to study the nonlinear optical properties of HLT and to enhance its usefulness for NLO applications.