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DFT Calculations and SEM–EDX Analysis of Copper(II)-Azide Complexes; [Cu(en)2(N3)2] and [Cu(Tmen)(N3)2]2 (Tmen = N,N,N',N'-Tetramethylethylenediamine)

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

DFT calculations were performed to predict the structures of two copper(II) azide complexes, [Cu(en)2(N3)2] (1) and [Cu(Tmen)(N3)2]2 (2), and to calculate their atomic charges and spin densities using natural bond orbital (NBO) analysis (where, en = 1,2-diaminoethane and Tmen = N,N,N',N'-tetramethylethylenediamine). A reliable assignment of the IR spectrum of complex 2 was made by DFT computations. The SEM–EDX measurements of the two complexes are also reported. The DFT optimization of 1 and 2 reveals that the theoretical models of water solvent are more effective in reproduction of the experimental structures. The results of SEM–EDX analysis described the surface morphologies and confirmed the elemental stoichiometry of the complexes.

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Authors and Affiliations

  1. Department of Chemistry, University of Engineering and Technology, 54890, Lahore, Pakistan

    Abdul Ghaffar, Sidra Nawaz, Aisha Munawar & Abdul Rashid

  2. Department of Chemistry, Wroclaw University of Science and Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland

    Wiktor Zierkiewicz, Mariusz Michalczyk & Katarzyna Helios

  3. Department of Chemistry, SBA School of Science and Engineering, Lahore University of Management Sciences, 54792, Lahore, Pakistan

    Syed Zajif Hussain

  4. Department of Chemistry, College of Sciences and Humanities, Prince Sattam bin Abdulaziz University, 11942, Al-Kharj, Saudi Arabia

    Saeed Ahmad

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  1. Abdul Ghaffar
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  2. Sidra Nawaz
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  4. Wiktor Zierkiewicz
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Correspondence to Saeed Ahmad.

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Abdul Ghaffar, Nawaz, S., Munawar, A. et al. DFT Calculations and SEM–EDX Analysis of Copper(II)-Azide Complexes; [Cu(en)2(N3)2] and [Cu(Tmen)(N3)2]2 (Tmen = N,N,N',N'-Tetramethylethylenediamine). Russ. J. Phys. Chem. B 15 (Suppl 1), S42–S51 (2021). https://doi.org/10.1134/S1990793121090074

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