Zaini, Muhamad Fikri
(2024)
Synthesis, Characterization And Theoretical Studies Of Chalcone And Ethynylated Schiff-base Derivatives For Potential Light Emitting Applications.
PhD thesis, Universiti Sains Malaysia.
Abstract
The photophysical and electrochemical characteristics of organic materials are being studied actively to enhance charge transport for high-performance OLEDs. Inspired by highly π-conjugated organic materials, two series of new compounds featuring of donor-pi-acceptor (D-π-A) configuration namely chalcone derivatives (1-6) and ethynylated Schiff-base derivatives (7-12) compounds were succesfully designed and synthesized using Claisen-Schmidt condensation and Schiff-base condensation methods, respectively. The crystal structures of all compounds were solved and refined using single-crystal X-ray diffraction analysis. Density Functional Theory (DFT) calculations confirmed the optimized molecular geometries are comparable to the experimental results. The crystal packing diagrams of all compounds revealed intermolecular interactions including C—H···O, N—H···N, C—H···π and π···π interactions, which contribute to charge transfer and structural stability. The functional groups and molecule’s chemical structure of all compounds were quantitatively identified by Fourier Transform Infrared (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopy analyses, respectively. The UV-Vis spectra revealed that all compounds exhibit maximum absorption wavelengths within the semiconductor range, with values between 2.52 and 2.94 eV for compounds (1-6) and 2.73 to 2.85 eV for compounds (7-12).
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