Synthesis, characterization, crystal structure, Hirshfeld surface analysis, and theoretical study on a N-heterocyclic carbene salt and two NHC-palladium complexes

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dc.authoridGurbuz, Nevin/0000-0003-3201-3597
dc.authoridÖzdemir, Namık/0000-0003-3371-9874
dc.authoridOzdemir, Ismail/0000-0001-6325-0216
dc.authorwosidGurbuz, Nevin/A-3069-2016
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.contributor.authorOzdemir, Namik
dc.contributor.authorKaloglu, Murat
dc.contributor.authorKaloglu, Nazan
dc.contributor.authorGurbuz, Nevin
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2024-08-04T20:49:23Z
dc.date.available2024-08-04T20:49:23Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractAn N-ethylphthalimide functionalized 1,3-dialkylbenzimidazolium salt has been synthesized and characterized by elemental analysis, FTIR, H-1 NMR, and C-13 NMR spectroscopy. Crystal structures of the salt and two palladium complexes were determined by single-crystal X-ray diffraction studies. Theoretical calculations were obtained by density functional theory (DFT) methods at the HSEh1PBE/SDD level of theory. Structural parameters of the compounds are well represented by DFT calculations. Noncovalent interactions in the compounds have also been studied through two-dimensional fingerprint plots based on Hirshfeld surface analysis. Frontier molecular orbitals (HOMO-LUMO) and their energy gap were determined to explore the stability of the molecules. The large HOMO-LUMO energy gaps point out a high kinetic stability of the compounds in their electron transfer.en_US
dc.description.sponsorshipInonu University Research Fund (IU-BAP) [2015/41]; Technological and Scientific Research Council of Turkey TUBITAK [117R010]; Ondokuz Mayi s University [PYO.FEN.1906.19.001]en_US
dc.description.sponsorshipThis work was financially supported by the Inonu University Research Fund (IU-BAP, Project No: 2015/41) and Technological and Scientific Research Council of Turkey TUBITAK (Project No: 117R010). This study was further supported by Ondokuz Mayi s University (Project No: PYO.FEN.1906.19.001).en_US
dc.identifier.doi10.1080/24701556.2021.1897140
dc.identifier.endpage504en_US
dc.identifier.issn2470-1556
dc.identifier.issn2470-1564
dc.identifier.issue4en_US
dc.identifier.scopus2-s2.0-85102454853en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage493en_US
dc.identifier.urihttps://doi.org/10.1080/24701556.2021.1897140
dc.identifier.urihttps://hdl.handle.net/11616/99812
dc.identifier.volume52en_US
dc.identifier.wosWOS:000628782400001en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Incen_US
dc.relation.ispartofInorganic and Nano-Metal Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectN-Heterocyclic carbeneen_US
dc.subjectPEPPSI complexen_US
dc.subjectpalladiumen_US
dc.subjectX-ray crystallographyen_US
dc.subjectDFTen_US
dc.titleSynthesis, characterization, crystal structure, Hirshfeld surface analysis, and theoretical study on a N-heterocyclic carbene salt and two NHC-palladium complexesen_US
dc.typeArticleen_US

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