We calculated electrical characteristics of eight compounds based on aryl-cyano-methylene-quinone mono-oximes using density functional theory (DFT) with base set B3LYP/6-311G (d). Some of theoretical factors, such as energy of HOMO (EHOMO), energy of LUMO (ELUMO), and Gap energy (Egap) are highly relevant in the photovoltaic sector. On the other hand, we investigated our results by determining electronic and spectroscopic properties using TD-DFT and with base set B3LYP/6-311G (d), in order to define the wavelengths of studied molecules, tracing the visible and ultra-violet spectrum, and determine the transition states. The achieved results and developed attributes show that these molecules could be extremely efficient in the renewable energy industry.
In this work, we use theoretical methods DFT density functional theory to calculate the electronic properties of the five molecules based on N- (7-indazolyl) -aryl sulfonamides, for an example of these parameters: HOMO energies, Energies of LUMO and E gap which are very interesting in the photovoltaic field. At the same time, we explore our result to achieve our goal of treminations the electronic and spectroscopic properties of these organic molecules through the use of TD-DFT, to determine the wavelengths of the molecules and to trace the visible, ultra-violet spectrum and to determine the transition states.
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