Experimental, Theoretical, Characterization and TD-DFT Analysis of a Complex [Cu(CAP)2Cl2]

  • Aycha Jellali
  • Besma Hamdi
  • Najet Salah
  • Ridha Zouari


The present paper work investigates a new complex bis (4-amino-2-chloropyridinium) dichlorocuprate(II) with the formula [Cu(C5H5ClN2)2Cl2] abbreviated as [Cu(CAP)2Cl2]. The sample was characterized by X-ray diffraction, Hirshfeld surface analysis, thermal analysis, FT-IR, FT-Raman and CP/MAS-NMR spectroscopy and optical properties. It was crystallized in the monoclinic system with space group P21/n. The crystal structure was stabilized by the presence of N–H⋯Cl hydrogen bond, forming a three-dimensional network. The Hirshfeld surfaces and the 2D fingerprint plots were analysed in the intermolecular interactions within the crystal network. Solid state CP/MAS-NMR spectra showed five isotropic resonances, 13C confirming the existence of five non-equivalent carbon atoms of the asymmetric unit determined by X-ray diffraction. The density functional theory using B3LYP/LanL2DZ basis sets, showed an excellent overall agreement between the calculated values and the experimental data. The energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital was determined by a time-dependent DFT approach.


Bis (4-amino-2-chloropyridinium) dichlorocuprate(II) X-ray diffraction Hirshfeld surface DFT calculations Optical properties 



The authors thank the members of units of common services, at the University of Sfax, for their assistance in the XRD analyses. The authors are also thankful to Prof. Hamadi Khemakhem for cooperating in the Raman spectroscopy measurement. Regards are also due to Kamel Maaloul, translator and English professor for the carefully proofreading and productive language polishing of the manuscript.


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Aycha Jellali
    • 1
  • Besma Hamdi
    • 1
  • Najet Salah
    • 1
  • Ridha Zouari
    • 1
  1. 1.Laboratoire des Sciences des Matériaux et de l’Environnement, Faculté des Sciences de SFAXUniversity of SFAXSfaxTunisia

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