Pd-NHC complex catalyzed C-H bond activation reactions of caffeine and 2-isobuthylthiazole

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dc.authoridBoulebd, Houssem/0000-0002-7727-8583
dc.authoridBulut, Fatih/0000-0001-6603-2468
dc.authoridKhan, Siraj/0000-0003-1948-452X
dc.authoridyasar, sedat/0000-0001-7285-2761
dc.authoridBugday, Nesrin/0000-0002-3882-035X
dc.authoridOz, Erdinc/0000-0003-4321-8264
dc.authorwosidRehman, Asim Ur/J-4207-2015
dc.authorwosidBoulebd, Houssem/HMP-2883-2023
dc.authorwosidOz, Erdinc/GXW-0937-2022
dc.authorwosidBulut, Fatih/F-7201-2013
dc.contributor.authorBugday, Nesrin
dc.contributor.authorKhan, Siraj
dc.contributor.authorYasar, Sedat
dc.contributor.authorBulut, Fatih
dc.contributor.authorBoulebd, Houssem
dc.contributor.authorKarabiyik, Hande
dc.contributor.authorKarabiyik, Hasan
dc.date.accessioned2024-08-04T20:52:14Z
dc.date.available2024-08-04T20:52:14Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractA series of new Pd-NHC complexes were synthesized, characterized, and utilized as catalysts on 8-(hetero)ary-lation of xanthines and C-5 (hetero)arylation of 2-isobuthylthiazole. All the synthesized derivatives were characterized by NMR, Q-TOF-LC/MS, FTIR, and X-ray (for 4a, 5a, and 5b) analysis. In addition, DFT calculations and computational NBO studies for Pd-NHC complexes were examined, and HOMO and LUMO energy levels and electron density of each Pd-NHC complex were defined. 4a-c and 5a-b complexes showed good catalytic activity in C-H bond activation reactions. DFT studies have also been conducted to examine the reaction mechanism following the CMD pathway. Complex 5a was chosen as a representative catalyst for the reaction of unsubstituted phenyl with caffeine and 2-isobuthylthiazole. Although the delta E values of the complexes are so close, slight difference in the catalytic activity were observed for 4a-c and 5a-b. Since this low delta E value facilitates the oxidative addition reaction of (hetero)aryl bromides, thanks to this catalytic system, new 8-(hetero)aryl xan-thines and 5-(hetero)aryl thiazole derivatives could be synthesized with high yields and low catalyst loading.en_US
dc.description.sponsorshipInonu University Research Council [FYL-2020-2131]; Dokuz Eylul University [2010. KB.FEN.13]en_US
dc.description.sponsorshipThe authors acknowledge Inonu University Research Council for partially supporting the study by the project number of FYL-2020-2131, and Dokuz Eylul University for the use of the Rigaku Oxford Xcalibur Eos Diffractometer (purchased under University Research Grant No. 2010. KB.FEN.13).en_US
dc.identifier.doi10.1016/j.mcat.2022.112590
dc.identifier.issn2468-8231
dc.identifier.scopus2-s2.0-85135828098en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.mcat.2022.112590
dc.identifier.urihttps://hdl.handle.net/11616/100838
dc.identifier.volume530en_US
dc.identifier.wosWOS:000843516700001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofMolecular Catalysisen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPd-NHC complexesen_US
dc.subjectC -H activationen_US
dc.subject8-(hetero)aryl xanthinesen_US
dc.subjectCaffeineen_US
dc.subjectThiazoleen_US
dc.titlePd-NHC complex catalyzed C-H bond activation reactions of caffeine and 2-isobuthylthiazoleen_US
dc.typeArticleen_US

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