A1 Journal article (refereed)
Self-assembly of new cobalt complexes based on [Co(SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations (2022)

Ferchichi, A., Makhlouf, J., El Bakri, Y., Saravanan, K., Valkonen, A., Hashem, H. E., Ahmad, S., & Smirani, W. (2022). Self-assembly of new cobalt complexes based on [Co(SCN)4], synthesis, empirical, antioxidant activity, and quantum theory investigations. Scientific Reports, 12, Article 15828. https://doi.org/10.1038/s41598-022-18471-7

JYU authors or editors

Publication details

All authors or editors: Ferchichi, Amal; Makhlouf, Jawher; El Bakri, Youness; Saravanan, Kandasamy; Valkonen, Arto; Hashem, Heba E.; Ahmad, Sajjad; Smirani, Wajda

Journal or series: Scientific Reports

eISSN: 2045-2322

Publication year: 2022

Publication date: 22/09/2022

Volume: 12

Article number: 15828

Publisher: Nature Publishing Group

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1038/s41598-022-18471-7

Publication open access: Openly available

Publication channel open access: Open Access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/83381

Abstract

The cobalt (II) complexes have been synthesized from the reaction of the cationic entities (3,4-dimethylaniline (1) and histamine (2)) with metallic salt CoCl2⋅6H2O and thiocyanate ion (SCN−) as a ligand in H2O/ethanolic solution and processing by the evaporation crystal growth method at room temperature to get crystals. The synthesized complex has been fully characterized by single-crystal X-ray diffraction. UV–Visible, FTIR spectroscopy, TGA analysis, and DFT circulations were also performed. The crystal structural analysis reveals that the solid (1) {[Co(SCN)4] (C8H12N)3}·Cl crystallizes in the monoclinic system with the space group P21/n and the solid (2) {[Co(SCN)4](C5H11N3)2}·2Cl crystallizes in the monoclinic space group P21/m. Metal cations are joined into corrugated chains parallel to the b-axis direction in (1) and (2) by four thiocyanate anions. The crystal structures of (1) and (2) were calculated using XRPD data, indicating that they are closely connected to the DRX mono-crystal results. Different interactions pack the system into a ring formed by N–H⋯Cl and N–H⋯S hydrogen bonds. C–H⋯π and the π⋯π stacking of anilinuim ring for (1) and N–H⋯S intermolecular interactions for (1) and (2) increase the crystals' robustness. Hirshfeld surface analysis cum 2D fingerprint plots visualize the main intermolecular interactions with their contributions in the solid-state phase. The molecular geometries of both complexes obtained from the crystal structure were used for quantum chemical calculation. Here, frontier orbital analysis and electrostatic potential illustrate the chemical reactivities of metal–organic complexes. QTAIM and NCI analysis reveal the strength of interactions at the electronic level.

Keywords: coordination complexes; cobalt; antioxidants; chemical synthesis; quantum chemistry

Contributing organizations

Ministry reporting: Yes

Reporting Year: 2022

JUFO rating: 1