Experimental and quantum mechanical investigation on two N-heterocyclic carbene palladium complexes

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dc.authoridTouj, Nedra/0000-0001-6071-4361
dc.authoridÖzdemir, Namık/0000-0003-3371-9874
dc.authoridTouj, Nedra/0000-0001-6071-4361
dc.authorwosidTouj, Nedra/G-6828-2019
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.authorwosidTouj, Nedra/AAM-2982-2021
dc.contributor.authorOzdemir, Namik
dc.contributor.authorTouj, Nedra
dc.contributor.authorYasar, Sedat
dc.contributor.authorHamdi, Naceur
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2024-08-04T20:50:18Z
dc.date.available2024-08-04T20:50:18Z
dc.date.issued2021
dc.departmentİnönü Üniversitesien_US
dc.description.abstractTwo palladium complexes bearing different ligands such as N-heterocyclic carbene (NHC), pyridine and phosphines were synthesized and characterized by FT-IR spectroscopy, X-ray crystallography and quantum-chemical computations. DFT calculations have been performed at HSEh1PBE/SDD level of theory. Intermolecular interactions have been studied through two-dimensional fingerprint plots based on Hirshfeld surface analysis. Structural parameters and spectroscopic properties of the complexes are well interpreted by DFT and TD-DFT calculations.en_US
dc.description.sponsorshipOndokuz Mayis University [PYO.FEN.1906.19.001]en_US
dc.description.sponsorshipThis study was supported by Ondokuz Mayis University (Project No: PYO.FEN.1906.19.001).en_US
dc.identifier.doi10.1080/15421406.2020.1848256
dc.identifier.endpage36en_US
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85107653991en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage26en_US
dc.identifier.urihttps://doi.org/10.1080/15421406.2020.1848256
dc.identifier.urihttps://hdl.handle.net/11616/99980
dc.identifier.volume714en_US
dc.identifier.wosWOS:000658893200004en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofMolecular Crystals and Liquid Crystalsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectN-heterocyclic carbeneen_US
dc.subjectPalladiumen_US
dc.subjectPEPPSI complexen_US
dc.subjectX-ray crystallographyen_US
dc.titleExperimental and quantum mechanical investigation on two N-heterocyclic carbene palladium complexesen_US
dc.typeArticleen_US

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