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Self assembly of a novel Cu(II) complex, (C6H9N2)2[CuCl4]: experimental, computational, and molecular docking survey

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Abstract

In the title salt complex (C6H9N2)2[CuCl4] symbolized along this work by (2A5PCuCl4), the Cu2+ cation is coordinated by four chloride anions and adopts a distorted tetrahedral geometry. This compound has been crystallized in the monoclinic space group C2/c and the following parameters obtained are a = 13.0244(19) Å, b = 8.3149(11) Å, c = 16.001(2) Å, β = 93.730(6)°, Z = 4, V = 1729.2(4) Å3 at 150 K. In the crystal structure, the atomic arrangement consists of isolated tetrahedral entities connected to the organic groups by weak hydrogen bonds N–H…Cl and C–H…Cl forming a three-dimensional network. The Hirshfeld surface analysis shows on two-dimensional fingerprints maps the great dominance of H…Cl and H…H contacts in the crystal packaging. The geometrical optimization, electronic, topological and biological properties of 2A5PCuCl4 were theoretically studied using DFT. The HOMO and LUMO analysis are used to decide the charge transfer within the structure. Natural bond orbital analysis was carried out to study hyperconjugative interactions. Optical transmission measurements investigated by UV–visible and photoluminescence spectroscopy are carried out on a crystalline thin-film of 2A5PCuCl4 show the detection of two absorption bands centered at 316 and 519 nm coherent with those observed in the perovskites based on CuCl4. Photoluminescence measurements showed two peaks at around 433 and 472 nm. The unaided-eye-detectable blue luminescence emission comes from the excitonic transition in the CuCl4 anions.

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Acknowledgements

The authors would like to thank the Ministry of Higher Education and Scientific Research of Tunisia.

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Authors and Affiliations

  1. LR13ES08 Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte, Université de Carthage, 7021, Bizerte, Tunisia

    Sofian Gatfaoui & Houda Marouani

  2. Laboratory of Quantum and Statistical Physics LR18ES18, Faculty of Sciences, University of Monastir, 5079, Monastir, Tunisia

    Noureddine Issaoui & Olfa Noureddine

  3. CNRS, ISCR (Institut des Sciences Chimiques de Rennes) – UMR 6226, Univ Rennes, 35000, Rennes, France

    Thierry Roisnel

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  1. Sofian Gatfaoui
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  2. Noureddine Issaoui
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Gatfaoui, S., Issaoui, N., Noureddine, O. et al. Self assembly of a novel Cu(II) complex, (C6H9N2)2[CuCl4]: experimental, computational, and molecular docking survey. J IRAN CHEM SOC 18, 2331–2343 (2021). https://doi.org/10.1007/s13738-021-02195-y

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