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dc.contributor.authorKılıç-Cıkla, Işın
dc.contributor.authorŞahin, Neslihan
dc.contributor.authorÖzdemir, Namık
dc.contributor.authorGürbüz, Nevin
dc.contributor.authorÖzdemir, İsmail
dc.date.accessioned2022-05-13T07:57:17Z
dc.date.available2022-05-13T07:57:17Z
dc.date.issued2021tr
dc.identifier.citationKılıç-Cıkla, I., Şahin, N., Özdemir, N., Gürbüz, N., & Özdemir, İ. (2021). Pd-PEPPSI: X-ray Structure, Spectroscopic Analyses, and Quantum Mechanical Studies. Russian Journal of Physical Chemistry A, 95(1), S84-S92.tr
dc.identifier.urihttps://link.springer.com/article/10.1134/S003602442114003X
dc.identifier.urihttps://hdl.handle.net/20.500.12418/12981
dc.description.abstractPyridine enhanced precatalyst preparation stabilization and initiation (PEPPSI) complexes contain two halides, an unstable pyridine derivative and a bulky N-heterocyclic carbene (NHC) ligand. In this study, a new palladium-PEPPSI complex, dichloro[1-allyl-3-(2,3,5,6-tetramethylbenzyl)benzimidazole-2- ylidene]pyridine palladium(II), was synthesized and fully characterized by elemental analysis, X-ray crystallography, FT-IR, 1H, and 13C NMR spectroscopy techniques. In addition, the molecular geometries, vibrational frequencies, and 1H and 13C NMR chemical shift values of the complex in the ground state have been calculated using the density functional theory (DFT) method with B3LLP/SDD. The frontier molecular orbitals analyses have been performed to explain the energetics and chemical reactivity of palladium-PEPPSI complex. Stability of the complex resulting from hyperconjugative interactions has been analyzed with natural bond orbital (NBO) analysis. The non-linear optical (NLO) properties have also been described calculating the polarizability and first order hyperpolarizability of the compound.tr
dc.language.isoengtr
dc.relation.isversionof10.1134/S003602442114003Xtr
dc.rightsinfo:eu-repo/semantics/closedAccesstr
dc.subjectN-heterocyclic carbenetr
dc.subjectbenzimidazole-2ylidenetr
dc.subjectpalladiumtr
dc.subjectPEPPSItr
dc.subjectsingle crystaltr
dc.titlePd-PEPPSI: X-ray Structure, Spectroscopic Analyses, and Quantum Mechanical Studiestr
dc.typearticletr
dc.contributor.departmentEğitim Fakültesitr
dc.contributor.authorID0000-0003-1498-4170tr
dc.identifier.volume95tr
dc.identifier.issue1tr
dc.identifier.endpage92tr
dc.identifier.startpage84tr
dc.relation.publicationcategoryUluslararası Hakemli Dergide Makale - Kurum Öğretim Elemanıtr


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