Synthesis and Theoretical Studies of Organic Chalcone Compound for Potential Optoelectronics Properties
Keywords:
chalcone, DFT, HOMO-LUMO energy levels, frontier orbitalsAbstract
Two organic chalcone compounds, both featuring a donor-pi-acceptor (D-π-A) configuration, specifically (E)-1-(4-nitrophenyl)-3-(4-phenylthiophen-2-yl)prop-2-en-1-one (Ch1) & (E)-4-(3-(4-phenylthiophen-2-yl) acryloyl)benzonitrile (Ch2) were meticulously designed and synthesized using the Claisen-Schmidt condensation reaction method. The resulting compounds were purified by repeated recrystallization in acetone solvent and single crystals were grown via a slow evaporation solution growth technique. This research centers on the computational modeling of these two chalcone compounds, employing Density Functional Theory (DFT). Molecular geometry, including bond lengths and bond angles, was determined from the DFT-optimized structures using the method B3LYP/6-311 G++(d,p) basis set in the ground state. Notably, the HOMO-LUMO energy gap, falling within the 3.1 to 3.4 eV range, indicates these compounds' suitability for facilitating efficient charge transfer. As a result, these specifically designed and computed materials hold great promise for potential use in optoelectronic devices due to their small energy gaps.
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