Synthesis, Computational Studies and Characterization of Some a Novel Charge-transfer Complexes Derivative from 4-(11-methyltriphenylen-2-Yl)-1,2,3-selenadiazole

Haider Shanshool  Mohammed

Haider Shanshool Mohammed Department of Environmental Health, College of Applied Medical Sciences, University of Al-Muthanna, Muthanna, Iraq

Keywords: DFT, Charge-transfer Complexes, Geometry Optimization, Electron Affinity, 4-(11-Methyltriphenylen-2-Yl)-1,2,3-selenadiazole

Abstract

A new group of charge-transfer complexes,of chemical material were synthesized in the current study using a direct method with a good yield. We reacted 4-(11-methyltriphenylen-2-yl)-1,2,3-selenadiazole with four different types of quinones in a 1:1 mole ratio, using acetonitrile as the solvent. Each compound was identified with the help of analytical techniques like mass spectroscopy, 1H-NMR, UV, and IR. The chemical structures suggested for the synthesized compounds were in agreement with the analysis findings. The DFT (functional theory of density) was utilized to analyze, the structure of the molecules of the developed charge-transfer complexes. During the process of geometry optimization, the HOMO, LUMO surfaces, and energy gap were created utilizing the (3–21G) as the base set of geometrical structures. Charge-transfer,complex-containing compounds' molecular outlines and geometry have been evaluated through the geometrical optimization process. Through the study of donor-acceptor interactions, we have also been comparing the HOMO energies of the molecules in charge-transfer complexes. On the other hand, it was calculated and analyzed the gap energy, ionization potential, electron affinity, electronegativity, and electrophilicity of compounds containing charge-transfer complexes.

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