NHC-based Pd-PEPPSI complexes: Synthesis, characterization, DFT studies and catalytic activity in Suzuki-Miyaura cross coupling

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dc.contributor.authorUlu, Oznur Dogan
dc.contributor.authorSerin, Sumeyya
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2026-04-04T13:35:00Z
dc.date.available2026-04-04T13:35:00Z
dc.date.issued2025
dc.departmentİnönü Üniversitesi
dc.description.abstractThree new Pd-PEPPSI complexes (2a-c) with the general formula [PdBr2(NHC)(Py)] were prepared via unsymmetrical benzimidazolium salts containing a 1-3-dioxane group on one of the nitrogen atoms and cyanopropyl, cyclobutyl or 2-methylbenzyl on the other side. All the compounds were isolated in excellent yields (68-85 %) and fully characterized using 1H and 13C NMR, FT-IR, and elemental analysis. Additionally, the DFT (Density functional Theory) calculations carried out on complexes 2a-c offers valuable insights on topics like physicochemical characteristics and reactivity tendencies, as well as further validations to the experimentally obtained data of examined Pd complexes. With regard to structural parameters, experimental and computational findings were revealed to be in alignment. A comparative analysis was conducted of the electronic properties, possible donor-acceptor interactions, and electrostatic surface properties of 2a-c. A close examination of the computational findings reveals that cyanopropyl substitution leads to a relative increase in structural stability. Also, Pd-PEPPSI-type complexes with NHC ligands were applied as catalyst precursors in Suzuki cross-coupling reactions forming a wide range of biaryls with high yields. Therefore, the catalytic activities of the synthesized complexes in the Suzuki reaction were tested. The reactions were carried out at very low catalyst loading (0.25 mol%) in the presence of air using a green water-based solvent (i-PrOH:H2O/1:3). The results demonstrated that the catalysts exhibited high activity in this reaction.
dc.identifier.doi10.1016/j.jics.2025.101689
dc.identifier.issn0019-4522
dc.identifier.issue5
dc.identifier.orcid0000-0002-4637-1734
dc.identifier.orcid0000-0001-6325-0216
dc.identifier.orcid0000-0002-5561-227X
dc.identifier.scopus2-s2.0-105001684000
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.jics.2025.101689
dc.identifier.urihttps://hdl.handle.net/11616/109533
dc.identifier.volume102
dc.identifier.wosWOS:001464433700001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of the Indian Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250329
dc.subjectPalladium
dc.subjectPEPPSI
dc.subjectDFT calculations
dc.subjectSuzuki reaction
dc.titleNHC-based Pd-PEPPSI complexes: Synthesis, characterization, DFT studies and catalytic activity in Suzuki-Miyaura cross coupling
dc.typeArticle

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