Selected molecules based on (-1-cyanovinyl)benzonitrile as new materials for NLO applications — Experimental and computational studies

Abstract

The (Z)-4-(1-cyano-2-(5-methylfuran-2-yl)vinyl)benzonitrile molecule named as A, the (Z)-4-(2-(benzofuran-2-yl)-1-cyanovinyl)benzonitrile named as B and the (Z)-4-(2-(4-(9H-carbazol-9-yl)phenyl)-1-cyanovinyl)benzonitrile molecule named as C were investigated using experimental technique and computational models. Their linear and nonlinear optical parameters were measured and the adequate hyperpolarizabilities were calculated applying the HF and DFT methods. The appropriate calculation method was chosen by comparing the experimental and theoretical UV–vis absorption spectra. The influence of the dipole moment and effect of twist angle between donor–acceptor group and their intermolecular interaction at the linear and nonlinear optical properties were discussed. Was demonstrated that the (Z)-4-(2-(4-(9H-carbazol-9-yl)phenyl)-1-cyanovinyl)benzonitrile incorporated into PMMA matrix possess the largest NLO responses (SHG and THG efficiency).