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Optical Properties of (C2H5C6H4NH2)2ZnBr2 Complex: Experimental and Quantum Chemical Studies

  • STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
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Abstract

This study aims to develop a new type of semiconductor material. In this context, the coordination complex (CH3–CH2–C6H4–NH2)2 ZnBr2 material was subjected to UV–Vis spectroscopy and the dependent theoretical density functional theory (TD-DFT) studies. The optical properties such as optical absorption, bandgap, and molecular orbital energies are determined and discussed. The experimental results and theoretical conclusions appear to be in good agreement. Although we checked that the experimental molecular geometry is predicted correctly using the (TD-DFT) method. The molecular electrostatic potential (MEP) was calculated to predict physicochemical properties. The molecular composition of HOMO–LUMO and their bandgap energies are represented to explain the activity of the title compound. So, the studied material seems to have a semiconductor behavior.

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Authors and Affiliations

  1. Laboratoire de Physique des matériaux et modélisation des Systèmes, CNRST-URAC 08, Faculté des Sciences, Université Moulay Ismail, 50000, Meknès, Morocco

    Asmaa Harmouzi & Abdesselam Belaaraj

  2. Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Meknès, Morocco

    Mohammed Bouachrine

  3. EST Khenifra, Sultan Moulay Sliman University, Khenifra, Morocco

    Mohammed Bouachrine

  4. CNRS, Univ. Bordeaux, ICMCB, UMR 5026, 87 avenue du Dr A. Schweitzer, F-33608, Pessac, France

    Philippe Guionneau & Alexandre Fargues

Authors
  1. Asmaa Harmouzi
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  2. Mohammed Bouachrine
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  3. Philippe Guionneau
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  4. Alexandre Fargues
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  5. Abdesselam Belaaraj
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Correspondence to Mohammed Bouachrine.

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Harmouzi, A., Bouachrine, M., Guionneau, P. et al. Optical Properties of (C2H5C6H4NH2)2ZnBr2 Complex: Experimental and Quantum Chemical Studies. Russ. J. Phys. Chem. 95, 1864–1870 (2021). https://doi.org/10.1134/S0036024421090028

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  • DOI: https://doi.org/10.1134/S0036024421090028

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