Data/hora: 21/09/2024 12:21:26

Biblioteca(s): 	Embrapa Instrumentação.	
Data corrente: 	29/06/2021	
Data da última atualização: 	10/06/2022	
Autoria: 	SILVEIRA, R. G. da; HIGUERA-PADILLA, A. R.; CUNHA, B. N. da; ARAÚJO-NETO, J. H. de; CATÃO, A. J. L.; COLNAGO, L. A.; CASTELLANO, E. E.; BATISTA, A. A.	
Afiliação: 	LUIZ ALBERTO COLNAGO, CNPDIA.	
Título: 	Synthesis, structure determination and catalytic activity of a novel Ruthenium(II) [RuCl(dppb)(44bipy)(4-pic)]PF6 complex.	
Ano de publicação: 	2021	
Fonte/Imprenta: 	Journal of the Brazilian Chemical Society, v. 32, n. 9 2021	
Páginas: 	1802 - 1818	
DOI: 	https://dx.doi.org/10.21577/0103-5053.20210071	
Idioma: 	Inglês	
Conteúdo: 	This work reports the synthesis, structure and catalytic activity of a novel ruthenium(II) complex, [RuCl(dppb)(44bipy)(4-pic)]PF6 (where dppb = 1,4-bis(diphenylphosphine)butane; 44bipy = 4,4’-dimethyl-2,2’-dipyridyl; 4-pic = 4-picoline). The molecular structure and catalytic activity were studied by Fourier transform infrared (FTIR), UV-Vis and nuclear magnetic resonance (NMR) spectroscopies, cyclic voltammetry, and X-ray crystallography, while the electronic structure was investigated by density-functional theory (DFT) and time dependent DFT (TD-DFT) methods. Electrochemical studies showed the substitution of the chlorido ligand from the precursor by the 4-pic ligand, exhibiting the RuII/RuIII process at 1.21 V. The structure of the compound was optimized using DFT simulations and showed data similar to the X-ray structure. The UV-Vis absorption spectrum showed a good agreement with TD-DFT simulations. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies were determined at the Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level. The study of the catalytic activity in the transfer hydrogenation of ketones by the 1 H NMR showed efficient transfer hydrogenation reaction at 60 ºC, employing acetophenone as substrate and resulting in a high conversion. The formation of two ruthenium-hydride species was observed.	
Palavras-Chave: 	DFT calculations; Hydrogenation transfer catalysis; NMR monitoring; Ruthenium complex.	
Categoria do assunto: 	--	
Registro original: 	Embrapa Instrumentação (CNPDIA)	
Exemplares: 	CNPDIA - (17812-1) - UPC - AP - DD - PROCI.21/67 -  - 2021/67 - DIS