Theoretical exploration of halogenated anthracene derivatives: unraveling electronic and molecular insights

Khdir Ahmed Othman; Yousif Hussein Azeez; Rebaz Anwar Omer; Rebaz Obaid Kareem

doi:10.17308/kcmf.2024.26/12043

Khdir Ahmed Othman Koya University, Faculty of Science & Health, Department of Chemistry, Koya KOY45, Kurdistan Region – F.R., Iraq https://orcid.org/0000-0002-7763-2976
Yousif Hussein Azeez University of Halabja, College of Science, Department of Physics, Halabja 46018, Iraq https://orcid.org/0000-0001-5357-7856
Rebaz Anwar Omer Koya University, Faculty of Science & Health, Department of Chemistry, Koya KOY45, Kurdistan Region – F.R., Iraq; Department of Pharmacy, College of Pharmacy, Knowledge University, Erbil 44001, Iraq https://orcid.org/0000-0002-3774-6071
Rebaz Obaid Kareem University of Halabja, College of Science, Department of Physics, Halabja 46018, Iraq https://orcid.org/0000-0001-6273-1309

DOI: https://doi.org/10.17308/kcmf.2024.26/12043

Keywords: PAHs, Halogenation, Electronic Properties, DFT, Energy States, Frequency Analysis

Abstract

This research article delves into the profound ramifications of halogenation on anthracene within the captivating domain of polycyclic aromatic hydrocarbons (PAHs). By employing Density Functional Theory (DFT) calculations, the study comprehensively explores the intricate interplay between halogen atoms and the molecular framework of anthracene. The entwining of halogens such as fluorine, chlorine, and bromine with aromatic rings orchestrates a symphony of changes, reshaping electronic structures, reactivity, and optical behaviors. This investigation traverses diverse analytical landscapes, encompassing molecular orbitals and Density of States analysis, UV-visibility spectra, infrared spectroscopy, nuclear magnetic resonance (NMR), and natural bond orbital (NBO) analysis, unveiling the intricate tapestry of molecular modifications. The electronic transitions, vibrational signatures, and NMR shifts of halogenated derivatives illuminate the
dynamic effects of halogenation. Moreover, the study contemplates their potential across medicinal, environmental, and optoelectronic landscapes. Ultimately, this exploration presents a comprehensive narrative that harmonizes theoretical insights with practical applications

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Author Biographies

Khdir Ahmed Othman, Koya University, Faculty of Science & Health, Department of Chemistry, Koya KOY45, Kurdistan Region – F.R., Iraq

MSc In Organic Chemistry, Lecturer at the Department of Chemistry, Faculty of Science and Health, Koya University, (Kurdistan Region – F.R., Iraq)

Yousif Hussein Azeez, University of Halabja, College of Science, Department of Physics, Halabja 46018, Iraq

MSc in Advanced Materials Science, Lecturer at the Department of physics, Halabja University (Iraq)

Rebaz Anwar Omer, Koya University, Faculty of Science & Health, Department of Chemistry, Koya KOY45, Kurdistan Region – F.R., Iraq; Department of Pharmacy, College of Pharmacy, Knowledge University, Erbil 44001, Iraq

PhD in Organic Chemistry, Head of Chemistry Department, Faculty of Science and Health, Koya University (Kurdistan Region – F.R., Iraq)

Rebaz Obaid Kareem, University of Halabja, College of Science, Department of Physics, Halabja 46018, Iraq

MSc in General Physics, Lecturer at the Department of Physics, Faculty of Science/ Physics Department, Halabja University (Kurdistan Region – Iraq)

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