A1 Journal article (refereed)
Electronic studies, biological activities and nonlinear optical properties of a new non-centrosymmetric piperazinediium tetrabromidozincate(II) (2022)
Tlili, H., Walha, S., Elleuch, S., Ali, B., Awad, H., Myllyperkiö, P., Konu, J., & Naïli, H. (2022). Electronic studies, biological activities and nonlinear optical properties of a new non-centrosymmetric piperazinediium tetrabromidozincate(II). Journal of the Iranian Chemical Society, 19(3), 763-774. https://doi.org/10.1007/s13738-021-02338-1
JYU authors or editors
Publication details
All authors or editors: Tlili, Hafsia; Walha, Sandra; Elleuch, Slim; Ali, BasemFares; Awad, HassanMohamed; Myllyperkiö, Pasi; Konu, Jari; Naïli, Houcine
Journal or series: Journal of the Iranian Chemical Society
ISSN: 1735-207X
eISSN: 1735-2428
Publication year: 2022
Publication date: 20/07/2021
Volume: 19
Issue number: 3
Pages range: 763-774
Publisher: Springer Science and Business Media LLC
Publication country: Germany
Publication language: English
DOI: https://doi.org/10.1007/s13738-021-02338-1
Publication open access: Not open
Publication channel open access:
Abstract
The new non-centrosymmetric hybrid crystal (C4H12N2)[ZnBr4] was synthesized under slow evaporation method at ambient temperature. The obtained compound is crystalized in the orthorhombic system, space group P212121, a = 8.473 (16) Å, b = 11.469 (18) Å, c = 12.256(2) Å, V = 1191.1 (4) Å3 and Z = 4. The isolated [ZnBr4]2− tetrahedra and (C4H12N2)2+cations associated together by N–H⋯Br hydrogen bonds to form layers parallel to (a, b) plane characterize the crystal structure of the Zn(II) complex. The presence of the functional groups in the crystal was proven by the real-time infrared (RTIR) spectroscopic results. The first-principles density functional theory was conducted to explore the band structure and total and partial densities of state. The hybrid compound shows a direct band gap of 4.04 eV. The evaluation of the biological activity of the synthesized compound was carried out by agar well diffusion method, indicating strong antibacterial and moderate antifungal inhibitory activities. The tested compound’s MIC was 500 µg/mL against Bacillus subtilis. As for the Kurtz–Perry powder method, it demonstrated that the second-harmonic generation measurements showed a nonlinear optical activity for the title compound (C4H12N2)[ZnBr4] with a maximum intensity of ca. 19% and 60% compared with the reference samples of urea and KDP, respectively.
Free keywords: organic template; metal halides; non-centrosymmetric; biological activity; second-harmonic generation
Contributing organizations
Ministry reporting: Yes
Reporting Year: 2022
JUFO rating: 1