A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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-tekijät tai -toimittajat
Julkaisun tiedot
Julkaisun kaikki tekijät tai toimittajat: Makhlouf, Jawher; El Bakri, Youness; Lai, Chin-Hung; Valkonen, Arto; Abuelizz, Hatem A.; Al-Salahi, Rashad; Sta, Wajda Smirani
Lehti tai sarja: Polyhedron
ISSN: 0277-5387
eISSN: 1873-3719
Julkaisuvuosi: 2025
Ilmestymispäivä: 26.11.2024
Volyymi: 266
Artikkelinumero: 117320
Kustantaja: Elsevier
Julkaisumaa: Britannia
Julkaisun kieli: englanti
DOI: https://doi.org/10.1016/j.poly.2024.117320
Julkaisun avoin saatavuus: Ei avoin
Julkaisukanavan avoin saatavuus:
Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/98804
Tiivistelmä
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.
YSO-asiasanat: kompleksiyhdisteet; kemiallinen synteesi; vetysidokset; antioksidantit; kidetiede; fysikaalinen kemia; orgaaninen kemia
Vapaat asiasanat: metal complexes; crystal structures; physical–chemical study; hydrogen bonds; antioxidant behavior
Liittyvät organisaatiot
OKM-raportointi: Kyllä
VIRTA-lähetysvuosi: 2025
Alustava JUFO-taso: 1
