Design, DFT, experimental, and NLO studies of a new hybrid containing 1,3,4-oxadiazole and indole moieties

In this article, design and nonlinear optical (NLO) response studies of a new synthesized hybrid molecule (HM 6) containing 1, 3, 4-oxadiazole and indole moieties are introduced. The spatial structure of the target hybrid is analytically determined using (HNMR)-H-1, (CNMR)-C-13, FT-IR, UV-vis., and Mass spectra. Efficiency of the fully optimized geometry of the synthesized HM (6) is elucidated via energy gap (E-HOMO-E-LUMO), potential ionization, and electron affinity. The small energy gap leads to efficient NLO response. The cooperation of 1, 3, 4-oxadiazol moiety as a good acceptor and indole as a good donor in the HM (6) enhances long pi-conjugation system, led to large hyperpolarizability (beta = 2.79 x 10(-28) esu). Density functional theory and TD-DFT-assisted calculations proved high potential intramolecular charge transfer and effective beta value verify NLO activities. The NLO activities of the HM (6) are examined under the excitation with 473 nm, single transverse, low power laser beam via diffraction patterns (DPs), and Z-scan techniques. As high as 5.49 x 10(-11) m(2)/W of nonlinear refractive index due to the DPs technique has been obtained. Both the nonlinear refractive index and nonlinear absorption coefficient are estimated via the standard Z-scan methods. The all-optical switching, both static and dynamic, prove to occur in the HM (6) using two visible laser beams.