Single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular docking, physicochemical characterization, antiferromagnetic behavior, and biological activity of Bis(Homopiperazinium)-Nickel Diaquatetrakis(Isothiocyanato)-Nickel
Makhlouf, J., Louis, H., Isang, B. B., El Bakri, Y., Okoro, B., Valkonen, A., Abuelizz, H. A., Al-Salahi, R., & Smirani Sta, W. (2024). Single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular docking, physicochemical characterization, antiferromagnetic behavior, and biological activity of Bis(Homopiperazinium)-Nickel Diaquatetrakis(Isothiocyanato)-Nickel. Polyhedron, 256, Article 116997. https://doi.org/10.1016/j.poly.2024.116997
Julkaistu sarjassa
PolyhedronTekijät
Päivämäärä
2024Pääsyrajoitukset
Embargo päättyy: 2026-06-02Pyydä artikkeli tutkijalta
Tekijänoikeudet
© 2024 Elsevier
The purpose of the study is to synthesize and analyze the coordination compound [Ni(C5H12N2)2][Ni(NCS)4 2H2O]. The molecular structure of the Ni compound was established from single-crystal X-ray structure determination. X-ray powder diffraction (XRPD) provides evidence of the procurement of purified samples. A comprehensive elucidation of the structure was achieved through the implementation of experimental investigations and quantum chemical calculations operating at the DFT/HSEH1PBE TD-FC/Gen level of theory. Density functional theory (DFT) and experimental outcomes related to geometrical parameters were found to be more informative. Natural Bond Orbitals (NBO) and Frontier molecular orbitals (FMO) demonstrate that intramolecular charge transfer and hyper-conjugation interactions significantly contribute to the molecular stability and reactivity of substances. By employing molecular docking and simulation analysis, the biological performance of the investigated compound was assessed. These methods revealed the compound's binding potential towards various anti-inflammatory targets of enzymes. An investigation of the thermal behaviors revealed that decomposition begins at approximately 500 K. It obtained magnetic characteristics and demonstrates ferromagnetic interactions.
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Julkaisija
ElsevierISSN Hae Julkaisufoorumista
0277-5387Asiasanat
Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/212362328
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Lisätietoja rahoituksesta
This research was funded by Researchers Supporting Project No. RSP2024R353, King Saud University, Riyadh, Saudi Arabia.Lisenssi
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