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 editorsMakhlouf, Jawher; Louis, Hitler; Isang, Bartholomew B.; El Bakri, Youness; Okoro, Bernard; Valkonen, Arto; Abuelizz, Hatem A.; Al-Salahi, Rashad; Smirani Sta, Wajda

Journal or seriesPolyhedron

ISSN0277-5387

eISSN1873-3719

Publication year2024

Publication date16/04/2024

Volume256

Article number116997

PublisherElsevier

Publication countryUnited Kingdom

Publication languageEnglish

DOIhttps://doi.org/10.1016/j.poly.2024.116997

Publication open accessNot 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.


Keywordscoordination complexesnickelcrystalsmagnetic propertiesdensity functional theory

Free keywordsthiocyanate precursor; crystal structures; Hirshfeld Analysis; DFT calculations; molecular docking; magnetic behavior


Contributing organizations


Ministry reportingYes

VIRTA submission year2024

Preliminary JUFO rating1


Last updated on 2024-03-07 at 01:26