A1 Journal article (refereed)
Single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular docking, physicochemical characterization, antiferromagnetic behavior, and biological activity of Bis(Homopiperazinium)-Nickel Diaquatetrakis(Isothiocyanato)-Nickel (2024)
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
JYU authors or editors
Publication details
All authors or editors: Makhlouf, Jawher; Louis, Hitler; Isang, Bartholomew B.; El Bakri, Youness; Okoro, Bernard; Valkonen, Arto; Abuelizz, Hatem A.; Al-Salahi, Rashad; Smirani Sta, Wajda
Journal or series: Polyhedron
ISSN: 0277-5387
eISSN: 1873-3719
Publication year: 2024
Publication date: 16/04/2024
Volume: 256
Article number: 116997
Publisher: Elsevier
Publication country: United Kingdom
Publication language: English
DOI: https://doi.org/10.1016/j.poly.2024.116997
Publication open access: Not open
Publication channel open access:
Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/95368
Abstract
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.
Keywords: coordination complexes; nickel; crystals; magnetic properties; density functional theory
Free keywords: thiocyanate precursor; crystal structures; Hirshfeld Analysis; DFT calculations; molecular docking; magnetic behavior
Contributing organizations
Ministry reporting: Yes
VIRTA submission year: 2024
Preliminary JUFO rating: 1
