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: 

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

Preliminary JUFO rating: 1