Synthesis and characterization of novel Rh-NHC complexes: addition of phenylboronic acid to aldehydes, DFT/TD-DFT, and QTAIM studies

Basit Öğe Kaydı
dc.contributor.authorUlu, Oznur Dogan
dc.contributor.authorSerin, Sumeyya
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2026-04-04T13:35:05Z
dc.date.available2026-04-04T13:35:05Z
dc.date.issued2026
dc.departmentİnönü Üniversitesi
dc.description.abstractHerein, three new Rh(I)-NHC complexes (2a-c) were synthesized by reacting benzimidazolium salts with the [Rh (OMe)(COD)]2 compound. The structures of the synthesized compounds were elucidated by various spectroscopic methods such as 1H, 13C NMR, FT-IR, and UV-vis spectroscopies, and the elemental analysis technique. A thorough theoretical investigation was conducted to explore the electronic structure, reactivity, donor-acceptor interactions, and thermodynamic properties of newly synthesized Rh-NHC complexes. To this end, Density Functional Theory (DFT) calculations were utilized. The findings reveal that the 3,4,5-trimethoxybenzyl substitution contributes to the formation of a more stable and rigid structure in the Rh complex. Additionally, TDDFT calculations were performed to assess the potential electronic transitions of the complexes 2a-c within a chloroform environment. It is possible to interpret the observed peaks of the three complexes as predominantly associated with intra-ligand pi -> pi* transitions and metal-ligand charge-transfer (MLCT) transitions. The quantum theory of atoms in molecules (QTAIM) was employed to facilitate comprehension of bond characteristics and intermolecular interaction strengths in 2a-c complexes. Furthermore, the complexes were evaluated in the reaction of phenylboronic acid to aldehydes, and satisfactory yields were obtained for the desired products.
dc.description.sponsorshipTUBITAK ULAKBIM
dc.description.sponsorshipThe numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) .
dc.identifier.doi10.1016/j.ica.2025.122909
dc.identifier.issn0020-1693
dc.identifier.issn1873-3255
dc.identifier.scopus2-s2.0-105015367330
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.ica.2025.122909
dc.identifier.urihttps://hdl.handle.net/11616/109603
dc.identifier.volume589
dc.identifier.wosWOS:001572819900001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Sa
dc.relation.ispartofInorganica Chimica Acta
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250329
dc.subjectRhodium
dc.subjectDFT calculations
dc.subjectN -Heterocyclic carbene
dc.subjectArylation
dc.titleSynthesis and characterization of novel Rh-NHC complexes: addition of phenylboronic acid to aldehydes, DFT/TD-DFT, and QTAIM studies
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu