Synthesis, crystal structure, DFT studies and catalytic activity of an N-(2,2-dimethyl-1,3-dioxolane-4yl-methyl)benzimidazole ruthenium(II) hydrate complex

•Ru(II) complex was synthesized from [RuCl2(p-cymene)]2 and N-substituted benzimidazole.•The structure of complex was characterized using IR, 1H and 13CNMR spectroscopy.•The molecular structure of the complex was confirmed by X-ray crystallography.•Catalytic activity of the complex has been studied....

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Bibliographic Details
Published in:Journal of molecular structure 2023-06, Vol.1281, p.135159, Article 135159
Main Authors: Özdemir, Namık, Karabekmez, Funda Doğan, Karaca, Emine Özge, Gürbüz, Nevin, Özdemir, İsmail
Format: Article
Language:English
Subjects:
Crystallography
DFT
N-alkylation
N-heterocyclic carbene
Ruthenium
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Summary:•Ru(II) complex was synthesized from [RuCl2(p-cymene)]2 and N-substituted benzimidazole.•The structure of complex was characterized using IR, 1H and 13CNMR spectroscopy.•The molecular structure of the complex was confirmed by X-ray crystallography.•Catalytic activity of the complex has been studied. In this study, the new N-coordinated benzimidazole ruthenium(II) complex was synthesized. The complex was fully characterized by FT-IR, 1H and 13C NMR spectroscopic methods. The molecular structure of the complex has been verified by X-ray crystallography. Besides, theoretical structure and spectroscopic data were obtained using density functional theory (DFT/HSEH1PBE) method with the cc-pVDZ basis set for C, H, N, O and Cl atoms, and the LANL2DZ basis set for the metal atom, and compared with the experimental data. This complex has also been tested for the N-alkylation of aromatic amines with arylmethyl alcohols under neat conditions in the presence of KOBut. [Display omitted]
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2023.135159