Synthesis, crystal structures, DFT calculations, and catalytic application in hydrosilylation of acetophenone derivatives with triethylsilane of novel rhoduim-N-heterocyclic carbene (NHCs) complex

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dc.authoridÖzdemir, Namık/0000-0003-3371-9874
dc.authoridMansour, Lamjed/0000-0002-9415-9383
dc.authoridGurbuz, Nevin/0000-0003-3201-3597
dc.authoridArfaoui, Youssef/0000-0003-1615-9502
dc.authoridZouaghi, Mohamed Oussama/0000-0001-8405-6121
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.authorwosidMansour, Lamjed/U-3028-2017
dc.authorwosidGurbuz, Nevin/A-3069-2016
dc.contributor.authorHassen, Sabri
dc.contributor.authorZouaghi, Mohamed Oussama
dc.contributor.authorSlimani, Ichraf
dc.contributor.authorArfaoui, Youssef
dc.contributor.authorOzdemir, Namik
dc.contributor.authorOzdemir, Ismail
dc.contributor.authorGurbuz, Nevin
dc.date.accessioned2024-08-04T20:52:15Z
dc.date.available2024-08-04T20:52:15Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractN-Heterocylic carbenes (NHCs) and their role as universal spectator ligands in transition metal compounds have recently sparked a wide interest in the broader field of green chemistry because of their astounding catalytic properties in reactions involving organic synthesis. In this study, a new rhodium based complex has been developed that incorporate an N-heterocyclic carbene ligand. This rhodium(I) N-heterocyclic carbene complex was characterized fully and the solid-state single crystal X-ray structure of the complex was discussed. Single-crystal X-ray diffraction analysis indicates that this complex crystallizes in the centrosymmetric space group Pbca of the orthorhombic system. The carbene complex exhibits the same general structural motif with slightly distorted square-planar geometry. The ground state geometry of the complex was optimized using density functional theory (DFT) at mixed double zeta basis set, 6-31G(d) for H, C, N, O and Cl and LANL2DZ for Rh. The presence of the different functional groups and the nature of their vibrations were identified by the experimental and theoretical infrared spectra. The optical properties of the studied complex were determined experimentally using UV-visible and photoluminescence techniques in solid state and theoretically using the TD-DFT method. Hirshfeld surface analysis employing 3D molecular surface contours and 2D fingerprint plots has been used to analyze intermolecular interactions present in the solid state. The utility of this complex as catalyst precursor for in the hydrosilylation of acetophenone derivatives with triethylsilane at 80 & DEG;C for 2 h using 1 mol% of the rhodium complexes was studied.The new rhodium(I) N-heterocyclic carbene complex 3 were also tested against MCF7 and MDA-MB-231 cancer cells, as well as Micrococcus luteus LB 14,110, Listeria monocytogenes ATCC 19,117, S. Typhimurium ATCC 14,028, Staphylococcus aureus ATCC 6538, Pseudomonas aeruginosa, and Candida albicans microorganisms. (c) 2022 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipKing Saud University (Riyadh, Saudi Arabia) [RSP- 2021/75]en_US
dc.description.sponsorship*This work was supported by the Research Supporting Project (RSP- 2021/75), King Saud University (Riyadh, Saudi Arabia).en_US
dc.identifier.doi10.1016/j.molstruc.2022.133397
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85136276956en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.133397
dc.identifier.urihttps://hdl.handle.net/11616/100850
dc.identifier.volume1265en_US
dc.identifier.wosWOS:000814696400001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCarbene Rh(I) complexen_US
dc.subjectCrystal structureen_US
dc.subjectDFT calculationsen_US
dc.subjectOptical propertiesen_US
dc.subjectHirshfeld surface analysis (HS)en_US
dc.subjectCatalytic and biological activitiesen_US
dc.titleSynthesis, crystal structures, DFT calculations, and catalytic application in hydrosilylation of acetophenone derivatives with triethylsilane of novel rhoduim-N-heterocyclic carbene (NHCs) complexen_US
dc.typeArticleen_US

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