A zero dimensional hybrid organic- inorganic perovskite CuCl4 based: Synthesis, crystal structure, vibrational, optical properties, DFT and TDFT calculations, dielectric properties and biological activity

• Published in: Journal of molecular structure 2021-04, Vol.1229, p.129838, Article 129838
• Main Authors: Hachani, Aroussia, Dridi, Imen, Othmani, Abdelhak, Roisnel, Thierry, Stephane, Humbel, Riadh, Kefi
• Format: Article
• Language: English
• Subjects: biological study; Complex compound; DFT and TDDFT calculations; impedance spectroscopy; Infrared and Raman spectroscopy; Optical absorption and photoluminescence measurements; X-ray single crystal diffraction
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2020.129838

•Synthesis of new organic-inorganic hybrid material (C6H16N2)[CuCl4]•The determination of crystallographic coordinates by XRD on a crystal.•Study the different properties (vibrational, optical), DFT and TDFT calculations.•The temperature dependence of conductivity was analyzed using the Arrhenius approach.•The bioassay results showed that the structure exhibits significant antibacterial activity. The paper reports the preparation and structural characterization of a new complex (C6H16N2)[CuCl4] grown by slow evaporation technique in aqueous solution and characterized by X-ray diffraction, spectroscopy measurement, DTA-TG analysis, and photoluminescence properties. The crystal structure determination shows that the title compound crystallizes in the C 2/c space group of the monoclinic system. The unit cell dimensions at T=150K are as follows: a = 14.500(5) Å, b = 14.619(5) Å, c = 5.9173(17) Å, β = 107.419(11) °, V = 1196.8(7) Å3 and Z = 4. The atomic arrangement can be described by thick layers of inorganic entities, made up from CuCl4 anions, developed parallel to the (a, c) planes at y = 0 and 1/2. The organic cations are anchored onto successive layers and connect them via N-H...Cl hydrogen bonds, to form an infinite three dimensional network. In addition, the nature and proportion of contacts in the crystal packing were studied by the Hirshfeld surfaces. The vibrational properties were investigated experimentally by means of IR and Raman spectroscopy and theoretically by DFT calculations. Furthermore, the UV-Visible optical absorption and photoluminescence properties were explored by experimental techniques and TDDFT calculations. Good agreement was found between theoretical and experimental results. Thermal analysis reveals the decomposition of the compound at 511 K. The bioassay results showed that the structure exhibits significant antibacterial activity. [Display omitted]