Crystal structure elucidation, experimental and computational optical properties of novel acceptor-donor-acceptor organic material: A suitable candidate for nonlinear applications

Abstract A new organic nonlinear optical (NLO) material, 2-(4-chlorophenoxy)-N'-[(1E)-1-(4-fluorophenyl) ethylidene] acetohydrazide (4CP4FPEA), has been synthesized and single crystals were grown using DMF as solvent. The compound was characterized by 1H-NMR and single X-ray diffraction analyses. Analysis of intermolecular interactions was carried out by mapping Hirshfeld surfaces over 2D fingerprint plots, dnorm and curvedness using Crystal Explorer. Open aperture Z-Scan experimental curve showed that the 4CP4FPEA molecule exhibits lower transmittance at the focus at 532 nm wavelength. 4CP4FPEA exhibits good optical limiting behaviour at the wavelength 532 nm. Estimated excited state absorption cross-section (σex) and ground state absorption cross-section (σg) are found to be 3.59 × 10−17cm2 and 1.9 × 10−21 cm2 respectively (σg