An investigation of the electronic structure and optoelectronic properties of 4-((2-hydroxy-3-methoxybenzylidene)amino)-N-(thiazol- 2-yl) benzene sulfonamide

Dyari Mustafa Mamand; Dara Muhammed Aziz; Hiwa Mohammad Qadr

doi:10.17308/kcmf.2024.26/11811

Dyari Mustafa Mamand University of Raparin, College of Science, Department of Physics, Sulaymaniyah, Iraq https://orcid.org/0000-0002-1215-7094
Dara Muhammed Aziz University of Raparin, College of Science, Department of Chemistry, Sulaymaniyah, Iraq https://orcid.org/0000-0003-3362-6301
Hiwa Mohammad Qadr University of Raparin, College of Science, Department of Physics, Sulaymaniyah, Iraq https://orcid.org/0000-0001-5585-3260

DOI: https://doi.org/10.17308/kcmf.2024.26/11811

Keywords: Optoelectronic, UV-visible spectroscopy, HOMO-LUMO, DFT

Abstract

Molecules of 4-((2-hydroxy-3-methoxybenzylidene)amino)-N-(thiazol-2-yl)benzene sulfonamide were investigated at varying concentrations in dimethyl sulfoxide (DMSO). Different temperatures were employed to assess bandgap energies, Tauc plots, refractive indices, optical and electrical properties, and dielectric constants. The refractive index was determined through a straightforward model based on energy gap data and subsequently compared to experimental values. For the examination of the materials’ optical properties, reflection and reflection loss at plasma frequencies were considered as they play a crucial role. Density functional theory (DFT) with a 6-311G++ (d, p) basis set and Becke’s three-parameter hybrid (B3LYP) level of theory were utilized through Gaussian software to conduct the studies. Chemical reactivity and selectivity
parameters, including HOMO-LUMO, global hardness, softness, electronegativity, electrophilicity, nucleophilicity, chemical potential, bandgap energy, and electron affinity, were computed. Becke’s three-parameter hybrid exchange-correlation functional (B3LYP) level was employed for optimizing the geometry of the title molecule

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Author Biographies

Dyari Mustafa Mamand, University of Raparin, College of Science, Department of Physics, Sulaymaniyah, Iraq

MSc in Atomic and
Molecular Physics, Department of Physics, University
of Raparin (Sulaymaniyah, Iraq)

Dara Muhammed Aziz, University of Raparin, College of Science, Department of Chemistry, Sulaymaniyah, Iraq

PhD in Organic Chemistry,
Department of Chemistry, University of Raparin
(Sulaymaniyah, Iraq)

Hiwa Mohammad Qadr, University of Raparin, College of Science, Department of Physics, Sulaymaniyah, Iraq

MSc in Physics, Lecture of
the Department of Physics, University of Raparin
(Sulaymaniyah, Iraq)

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