New benzimidazolium N-heterocyclic carbene precursors and their related Pd-NHC complex PEPPSI-type: Synthesis, structures, DFT calculations, biological activity, docking study, and catalytic application in the direct arylation

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dc.authoridÖzdemir, Namık/0000-0003-3371-9874
dc.authoridBoulebd, Houssem/0000-0002-7727-8583
dc.authoridGurbuz, Nevin/0000-0003-3201-3597
dc.authoridBoulebd, Houssem/0000-0002-7727-8583
dc.authoridbensouici, chawki/0000-0003-4612-4642
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.authorwosidBoulebd, Houssem/AAS-7080-2020
dc.authorwosidGurbuz, Nevin/A-3069-2016
dc.authorwosidBoulebd, Houssem/HMP-2883-2023
dc.authorwosidbensouici, chawki/H-3088-2018
dc.contributor.authorSandeli, Abd El-Krim
dc.contributor.authorBoulebd, Houssem
dc.contributor.authorKhiri-Meribout, Naima
dc.contributor.authorBenzerka, Saida
dc.contributor.authorBensouici, Chawki
dc.contributor.authorozdemir, Namik
dc.contributor.authorGurbuz, Nevin
dc.date.accessioned2024-08-04T20:50:42Z
dc.date.available2024-08-04T20:50:42Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractNew benzhydryl-5,6-dimethyl-(3-methylbenzyl)benzimidazolium salt as N-heterocyclic carbene precursors and their related new Pd-NHC complex PEPPSI-type with the general formula [PdBr2(NHC)(pyridine)] were prepared and theoretically studied. Quantum chemistry computations at the B3LYP/6-311G(d,p)/LANL2DZ level were used to examine the molecular structure, electronic characteristics, and chemical reactivity of the ligand and its Pd complex. Further, the structural characterization of the complex (c) was determined by a single-crystal X-ray diffraction study, which supports the proposed structures and offered a more detailed structural characterization. In addition, their biological activity against. cholinesterase enzymes were also determined. The new compounds were tested against two enzymes (AChE and BChE), furthermore, docking studies were carried out in order to gain a better understanding of the bonding modes of L and COP in the active sites of AChE and BChE enzymes. The new salt and Pd-NHC complex PEPPSI-type were fully characterized by spectroscopic and analytical methods. The new Pd-catalysts based N-heterocyclic carbene ligand PEPPSI-Type was applied by the direct arylation process of five-membered heteroaromatics such as thiophene, and furan derivatives with various (hetero)aryl bromides in the presence of 1 mol% catalyst, using KOAc as a co-catalyst. The results showed that the new Pd-NHC complex is an effective catalyst. (C) 2021 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipInonu University Research Fund [FBG-2021-2562]; Scientific Research Projects Unit of Ondokuz Mays University [PYO.FEN.1906.19.001]en_US
dc.description.sponsorshipThe authors greatly acknowledge financial support from the Inonu University Research Fund (FBG-2021-2562) of this work. X-ray study was supported by the Scientific Research Projects Unit of Ondokuz Mays University (Project No: PYO.FEN.1906.19.001) .en_US
dc.identifier.doi10.1016/j.molstruc.2021.131504
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85115738873en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131504
dc.identifier.urihttps://hdl.handle.net/11616/100220
dc.identifier.volume1248en_US
dc.identifier.wosWOS:000704356700016en_US
dc.identifier.wosqualityQ3en_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.subjectN-Heterocyclic carbeneen_US
dc.subjectBenzimidazolium saltsen_US
dc.subjectPalladium(II)-NHC complexes PEPPSIen_US
dc.subjectDFT calculationen_US
dc.subjectMolecular dockingen_US
dc.subjectDirect arylation reactionen_US
dc.titleNew benzimidazolium N-heterocyclic carbene precursors and their related Pd-NHC complex PEPPSI-type: Synthesis, structures, DFT calculations, biological activity, docking study, and catalytic application in the direct arylationen_US
dc.typeArticleen_US

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