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Experimental and Quantum Mechanical Investigation on Two N-Heterocyclic Carbene Palladium Complexes

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dc.authorscopusid8398877200
dc.authorscopusid57195132154
dc.authorscopusid57201214280
dc.authorscopusid55508562900
dc.authorscopusid7005334934
dc.authorwosidYasar, Sedat/Afv-8967-2022
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.authorwosidHamdi, Naceur/M-3308-2016
dc.authorwosidTouj, Nedra/G-6828-2019
dc.authorwosidÖzdemir, İsmail/Abi-5192-2020
dc.contributor.authorOzdemir, Namik
dc.contributor.authorTouj, Nedra
dc.contributor.authorYasar, Sedat
dc.contributor.authorHamdi, Naceur
dc.contributor.authorOzdemir, Ismail
dc.contributor.authorIDÖzdemir, Namık/0000-0003-3371-9874
dc.contributor.authorIDTouj, Nea/0000-0001-6071-4361
dc.date.accessioned2025-12-11T01:21:58Z
dc.date.issued2021
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Ozdemir, Namik] Ondokuz Mayis Univ, Fac Educ, Dept Math & Sci Educ, TR-55139 Samsun, Turkey; [Touj, Nedra; Hamdi, Naceur] Univ Carthage, Higher Inst Environm Sci & Technol, Res Lab Environm Sci & Technol LR16ES09, Hammam Lif, Tunisia; [Touj, Nedra; Yasar, Sedat; Ozdemir, Ismail] Inonu Univ, Fac Sci & Art, Catalysis Res & Applicat Ctr, Dept Chem, Malatya, Turkeyen_US
dc.descriptionÖzdemir, Namık/0000-0003-3371-9874; Touj, Nea/0000-0001-6071-4361;en_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.description.woscitationindexScience Citation Index Expanded
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-s2.0-85107653991
dc.identifier.scopusqualityQ4
dc.identifier.startpage26en_US
dc.identifier.urihttps://doi.org/10.1080/15421406.2020.1848256
dc.identifier.urihttps://hdl.handle.net/20.500.12712/43270
dc.identifier.volume714en_US
dc.identifier.wosWOS:000658893200004
dc.identifier.wosqualityQ4
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
dspace.entity.typePublication

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