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Two Schiff bases, (E)-4-((2-chlorobenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (4AAPOCB) and (E)-4-((4-chlorobenzylidene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (4AAPPCB), have been synthesized and grown as single crystals. Single-crystal X-ray diffraction analysis was employed to determine the crystal structure of the compounds, and the results suggest that the compounds crystallized into an orthorhombic crystal system having P2 1 2 1 2 1 and Pbca space groups, respectively. Further, the crystallinity of the compounds was analyzed by the PXRD technique. The UV−vis−NIR spectra of the compounds demonstrate excellent transmittance in the entire visible region. The lower cutoff wavelengths of the compounds were determined to be 338 and 333 nm, respectively; additionally, optical band gaps of the compounds found were 4.60 and 4.35 eV. FTIR and NMR ( 1 H and 13 C) spectral techniques were utilized to analyze the molecular structure of the compounds. The compounds emit photoluminescence with broad emission bands with centers at 401 and 418 nm. The thermal stability and phase transitions were assessed through thermogravimetric methods. The phase transition prior to melting was indicated by the endothermic event at around 190 °C in the DTA curves of both crystals, and the same was observed in the DSC curves. The second harmonic efficiencies of the powdered compounds I and II were found to be 3.52 and 1.13 times better than that of the standard reference KDP. The 4AAPOCB and 4AAPPCB compounds showed isotropic polarizability amplitudes of 46.02 × 10 −24 and 46.52 × 10 −24 esu, respectively. The calculation of linear polarizability and NLO second-order polarizability (β) along with other optical parameters was performed for optimized geometries. The nonzero amplitudes of the average β values for compounds 4AAPOCB and 4AAPPCB were found to be 14.74 × 10 −30 and 8.10 × 10 −30 esu, respectively, which show a decent potential of the synthesized molecules for NLO applications. The calculated β amplitudes were further explained based on calculated electronic parameters like molecular electrostatic potentials, frontier molecular orbitals, molecular orbital energies, transition energies, oscillator strengths, and unit spherical representation of NLO polarizability. The current analysis emphasizes the significance of synthesized compounds as prospective candidates for optical and NLO applications through the use of experiments and quantum computations.

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