Theoretical and experimental investigation of multifunctional highly conjugated organic push-pull ligands for NLO applications

Abstract The electronic and nonlinear optical properties of new multifunctional tetrathiafulvalene-appended azine derivatives were investigated. The new ligands consist of TTF electron donor connected by pyridyl spacer to dimethylphenyl or dinitrophenyl group which act as electron acceptor. The nonlinear optical parameters were investigated by SHG and THG measurements carried by means of the Maker fringe technique for the thin films of PMMA with embedded molecules. The THG was also measured for the PLD prepared films. The results of theoretical studies performed by DFT/LC-BLYP and ab-initio quantum chemical calculations are presented. The UV-vis absorption spectra were computed using DFT method. The influence of the high dipole moment of the ligands and their intermolecular interaction at the linear and nonlinear optical properties were discussed.