Özet:

The potential organic electroluminescent properties of 4,5-dihydro-1H-1,2,4-triazol-5-one derivatives that have recently attracted much of the scientists' interest is discussed. The electronic features of these heterocyclic organic compounds are examined with computational methods. The calculation operations were conducted with the high-performance server systems running on Windows operating systems. The geometries of the studied molecules were plotted using the GaussView 5.0 computer program. Theoretical calculations were conducted using the Gaussian09W program. Then, the HOMO-LUMO shapes of the molecules that were optimized with theoretical calculations were obtained. The HOMO-LUMO energy difference (ΔE) of each molecule was calculated in terms of eV. The results were compared with the values obtained from relevant literature. According to the theoretical and simulation results obtained from the B3LYP 6-311G++(d,p) and CAMB3LYP 6-311G++(d,p) basic set calculations of the DFT (Density Functional Theory) method used in this study; when the HOMO-LUMO energy differences were examined, it was determined that from among the studied candidate molecules, there were potential molecules that have/could have optoelectronic features. Therefore, it is expected that the study will shed light on synthetic organic chemistry procedures in terms obtaining optoelectronic materials. Organic electronic devices are quite remarkable due to their optoelectronic features. These devices can be examined under three main headings. These are organic light emitting diode (OLED), organic thin-film transistors (OTFT) and organic solar cells. These devices are usually structured in the form of anode-organic material-cathode layers placed on top of each other.