A1 Journal article (refereed)
Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic–inorganic cobalt complexes : Synthesis, characterization, experimental and computational studies (2025)

Makhlouf, J., El Bakri, Y., Lai, C.-H., Valkonen, A., Abuelizz, H. A., Al-Salahi, R., & Sta, W. S. (2025). Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic–inorganic cobalt complexes : Synthesis, characterization, experimental and computational studies. Polyhedron, 266, Article 117320. https://doi.org/10.1016/j.poly.2024.117320

JYU authors or editors

Publication details

All authors or editors: Makhlouf, Jawher; El Bakri, Youness; Lai, Chin-Hung; Valkonen, Arto; Abuelizz, Hatem A.; Al-Salahi, Rashad; Sta, Wajda Smirani

Journal or series: Polyhedron

ISSN: 0277-5387

eISSN: 1873-3719

Publication year: 2025

Publication date: 26/11/2024

Volume: 266

Article number: 117320

Publisher: Elsevier

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1016/j.poly.2024.117320

Publication open access: Not open

Publication channel open access: 

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/98804

Abstract

The cobalt (II) complexes have been synthesized from the reaction of the cationic entities (1-(2-methoxyphenyl) piperazine and the 1-(4-nitrophenyl) piperazine with metallic salt CoCl2·6H2O, then processing the evaporation crystal growth method at room temperature. The synthesized complexes have been fully characterized by single crystal X-ray diffraction, Hirshfeld surface analysis, as well as UV–visible, FTIR spectroscopy, Photoluminescence, and TGA/TDA analysis, and theoretical studies were also performed, in addition to the antioxidant DPPHradical dot+ radical and ABTSradical dot+ radical cation assays were performed. The crystal structural analysis reveals that both complexes crystallize in the orthorhombic system. The vibrational absorption bands were identified by infrared spectroscopy. The solid-state UV–visible absorption spectrum of the title compounds was obtained at room temperature to spotlight the optical properties. In the [300–700 K] range, the thermal behaviors were investigated and showed the decomposition of the two complexes with metal complexes residues. 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. DPPHradical dot+ radical and ABTSradical dot+ radical cation assays were used to highlight the interesting antioxidant activity for both complexes, where the IC50 of compound (1) was greater than 45 mg.mL−1 and it was greater than 49 mg.mL−1 for compound (2). The anticancer activities of the complexes studied were also investigated in silico by molecular docking.

Keywords: coordination complexes; chemical synthesis; hydrogen bonds; antioxidants; crystallography; physical chemistry; organic chemistry

Free keywords: metal complexes; crystal structures; physical–chemical study; hydrogen bonds; antioxidant behavior

Contributing organizations

Ministry reporting: Yes

VIRTA submission year: 2025

Preliminary JUFO rating: 1