Experimental and Quantum-Chemical Characterization of an Imidazolidin-2-Ylidene-Based Pd-PEPPSI Complex
JOURNAL OF STRUCTURAL CHEMISTRY, cilt.67, sa.9, ss.1954-1965, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 67 Sayı: 9
- Basım Tarihi: 2026
- Doi Numarası: 10.1134/s0022476626090076
- Dergi Adı: JOURNAL OF STRUCTURAL CHEMISTRY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO), Materials Science & Engineering Collection (ProQuest), Technology Collection (ProQuest)
- Sayfa Sayıları: ss.1954-1965
- Ondokuz Mayıs Üniversitesi Adresli: Evet
Özet
In this study, a new N-heterocyclic carbene (NHC) precursor, 1-(hexyl)-3-(2,4,6-trimethylbenzyl) imidazolium chloride (2), is synthesized and utilized to prepare a novel Pyridine-Enhanced Precatalyst Preparation Stabilization and Initiation (PEPPSI)-type palladium(II) complex (3). The structures of both the imidazolium salt and the corresponding Pd-NHC complex are extensively characterized using FTIR, 1H NMR, 13C NMR, and UV-Vis. spectroscopy. The molecular structure of 3 is further elucidated by single crystal X-ray diffraction, revealing a distorted square-planar coordination geometry around the Pd(II) center. Spectroscopic evidence, particularly the disappearance of the C2-H resonance in NMR and the red shift of the C=N stretching frequency in IR, confirmed the successful formation of the carbene-metal bond. Furthermore, quantum-chemical calculations are performed using the wB97XD/SDD level of theory to investigate the structural, electronic, and spectroscopic properties of the synthesized compounds. The theoretical results showed high consistency with the experimental data, providing a deeper understanding of the electronic environment and geometric parameters of the PEPPSI-type system.