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dc.contributor.authorMakhlouf, Jawher
dc.contributor.authorLouis, Hitler
dc.contributor.authorIsang, Bartholomew B.
dc.contributor.authorEl Bakri, Youness
dc.contributor.authorOkoro, Bernard
dc.contributor.authorValkonen, Arto
dc.contributor.authorAbuelizz, Hatem A.
dc.contributor.authorAl-Salahi, Rashad
dc.contributor.authorSmirani Sta, Wajda
dc.date.accessioned2024-05-30T10:13:25Z
dc.date.available2024-05-30T10:13:25Z
dc.date.issued2024
dc.identifier.citationMakhlouf, 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. <i>Polyhedron</i>, <i>256</i>, Article 116997. <a href="https://doi.org/10.1016/j.poly.2024.116997" target="_blank">https://doi.org/10.1016/j.poly.2024.116997</a>
dc.identifier.otherCONVID_212362328
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/95368
dc.description.abstractThe 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.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofseriesPolyhedron
dc.rightsIn Copyright
dc.subject.otherthiocyanate precursor
dc.subject.othercrystal structures
dc.subject.otherHirshfeld Analysis
dc.subject.otherDFT calculations
dc.subject.othermolecular docking
dc.subject.othermagnetic behavior
dc.titleSingle crystal investigations, Hirshfeld surface analysis, DFT studies, molecular docking, physicochemical characterization, antiferromagnetic behavior, and biological activity of Bis(Homopiperazinium)-Nickel Diaquatetrakis(Isothiocyanato)-Nickel
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202405304132
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn0277-5387
dc.relation.volume256
dc.type.versionacceptedVersion
dc.rights.copyright© 2024 Elsevier
dc.rights.accesslevelembargoedAccessfi
dc.subject.ysokompleksiyhdisteet
dc.subject.ysokiteet
dc.subject.ysomagneettiset ominaisuudet
dc.subject.ysonikkeli
dc.subject.ysotiheysfunktionaaliteoria
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p30190
jyx.subject.urihttp://www.yso.fi/onto/yso/p15440
jyx.subject.urihttp://www.yso.fi/onto/yso/p597
jyx.subject.urihttp://www.yso.fi/onto/yso/p19926
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1016/j.poly.2024.116997
jyx.fundinginformationThis research was funded by Researchers Supporting Project No. RSP2024R353, King Saud University, Riyadh, Saudi Arabia.
dc.type.okmA1


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