Pd-PEPPSI: X-ray Structure, Spectroscopic Analyses, and Quantum Mechanical Studies

Basit Öğe Kaydı
dc.authoridGurbuz, Nevin/0000-0003-3201-3597
dc.authoridÖzdemir, Namık/0000-0003-3371-9874
dc.authoridcıkla, ışın kılıç/0000-0002-2407-0244;
dc.authorwosidGurbuz, Nevin/A-3069-2016
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.authorwosidcıkla, ışın kılıç/ABB-3913-2021
dc.authorwosidŞAHİN, Neslihan/F-6402-2019
dc.contributor.authorKilic-Cikla, Isin
dc.contributor.authorSahin, Neslihan
dc.contributor.authorOzdemir, Namik
dc.contributor.authorGurbuz, Nevin
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2024-08-04T20:50:15Z
dc.date.available2024-08-04T20:50:15Z
dc.date.issued2021
dc.departmentİnönü Üniversitesien_US
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, H-1, and C-13 NMR spectroscopy techniques. In addition, the molecular geometries, vibrational frequencies, and H-1 and C-13 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.en_US
dc.description.sponsorshipScientific and Technological Research of Turkey (TUBITAK-BIDEB); National Research Fellowship Programme; Ondokuz Mayis University, Turkey [F.279]en_US
dc.description.sponsorshipThe authors acknowledge the Scientific and Technological Research of Turkey (TUBITAK-BIDEB), the National Research Fellow-ship Programme for grants to N. S. and Ondokuz Mayis University, Turkey, for the use of the STOE IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund).en_US
dc.identifier.doi10.1134/S003602442114003X
dc.identifier.endpageS92en_US
dc.identifier.issn0036-0244
dc.identifier.issn1531-863X
dc.identifier.issueSUPPL 1en_US
dc.identifier.scopus2-s2.0-85106334069en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpageS84en_US
dc.identifier.urihttps://doi.org/10.1134/S003602442114003X
dc.identifier.urihttps://hdl.handle.net/11616/99946
dc.identifier.volume95en_US
dc.identifier.wosWOS:000651489200011en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherMaik Nauka/Interperiodica/Springeren_US
dc.relation.ispartofRussian Journal of Physical Chemistry Aen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectN-heterocyclic carbeneen_US
dc.subjectbenzimidazole-2-ylideneen_US
dc.subjectpalladiumen_US
dc.subjectPEPPSIen_US
dc.subjectsingle crystalen_US
dc.titlePd-PEPPSI: X-ray Structure, Spectroscopic Analyses, and Quantum Mechanical Studiesen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu