Browsing by Author "Ab Rahman, Siti Noor Farhana"

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    Synthesis, Structural And Optical Characterization Of Novel Donor--Acceptor Bridged Anthracenyl-Chalcones For Nonlinear Optical Materials
    (2024-10)
    Ab Rahman, Siti Noor Farhana
    A sequence of new anthracenyl-chalcone derivatives with a d−π−a bridge system has been successfully synthesized by using the claisen-schmidt condensation method and 10 single crystals have been successfully obtained. The molecular structure of the compounds was determined through single crystal x-ray diffraction (scxrd) analysis. The compounds were characterized by their crystal packing, which formed one-dimensional, two-dimensional, or three-dimensional networks of molecules through intermolecular c—h···o, c—h···a, c—h··π, and π···π interactions. All compounds produced the small optical energy gap and the small homo)-lumo energy band gap, making them highly polarizable. The study of natural bond orbitals (nbo) and natural population analysis (npa) reveals that intra- and intermolecular interactions induce ict and stabilize all compounds, resulting in high nonlinear optical (nlo) potential, with stronger electron donor-acceptor interactions increasing with stabilization energy. The nlo study showed self-defocusing and reverse saturable absorption in all compounds, with larger χ(3) (10-5 esu) values than previous research. The substituents on a molecule also had a significant impact on their third-order nlo activity.