New benzimidazolium N-heterocyclic carbene precursors and their related Pd-NHC complex PEPPSI-type: Synthesis, structures, DFT calculations, biological activity, docking study, and catalytic application in the direct arylation
JOURNAL OF MOLECULAR STRUCTURE, vol.1248, 2022 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 1248
- Publication Date: 2022
- Doi Number: 10.1016/j.molstruc.2021.131504
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
- Keywords: N-Heterocyclic carbene, Benzimidazolium salts, Palladium(II)-NHC complexes PEPPSI, DFT calculation, Molecular docking, Direct arylation reaction, PALLADIUM COMPLEXES, MOLECULAR CALCULATIONS, CRYSTAL-STRUCTURES, LIGANDS, REACTIVITY, PRECATALYST, ACTIVATION, AMINATION, HALIDES, ATOMS
- Ondokuz Mayıs University Affiliated: Yes
Abstract
New benzhydryl-5,6-dimethyl-(3-methylbenzyl)benzimidazolium salt as N-heterocyclic carbene precursors and their related new Pd-NHC complex PEPPSI-type with the general formula [PdBr2(NHC)(pyridine)] were prepared and theoretically studied. Quantum chemistry computations at the B3LYP/6-311G(d,p)/LANL2DZ level were used to examine the molecular structure, electronic characteristics, and chemical reactivity of the ligand and its Pd complex. Further, the structural characterization of the complex (c) was determined by a single-crystal X-ray diffraction study, which supports the proposed structures and offered a more detailed structural characterization. In addition, their biological activity against.