| |
|
|
 | Acesso ao texto completo restrito à biblioteca da Embrapa Instrumentação. Para informações adicionais entre em contato com cnpdia.biblioteca@embrapa.br. |
|
Registro Completo |
|
Biblioteca(s): |
Embrapa Instrumentação. |
|
Data corrente: |
29/06/2021 |
|
Data da última atualização: |
10/06/2022 |
|
Tipo da produção científica: |
Artigo em Periódico Indexado |
|
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: |
-- |
|
Marc: |
LEADER 02299naa a2200277 a 4500
001 2132633
005 2022-06-10
008 2021 bl uuuu u00u1 u #d
024 7 $ahttps://dx.doi.org/10.21577/0103-5053.20210071$2DOI
100 1 $aSILVEIRA, R. G. da
245 $aSynthesis, structure determination and catalytic activity of a novel Ruthenium(II) [RuCl(dppb)(44bipy)(4-pic)]PF6 complex.$h[electronic resource]
260 $c2021
300 $a1802 - 1818
520 $aThis 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.
653 $aDFT calculations
653 $aHydrogenation transfer catalysis
653 $aNMR monitoring
653 $aRuthenium complex
700 1 $aHIGUERA-PADILLA, A. R.
700 1 $aCUNHA, B. N. da
700 1 $aARAÚJO-NETO, J. H. de
700 1 $aCATÃO, A. J. L.
700 1 $aCOLNAGO, L. A.
700 1 $aCASTELLANO, E. E.
700 1 $aBATISTA, A. A.
773 $tJournal of the Brazilian Chemical Society$gv. 32, n. 9 2021
Download
Esconder MarcMostrar Marc Completo |
|
Registro original: |
Embrapa Instrumentação (CNPDIA) |
|
|
Biblioteca |
ID |
Origem |
Tipo/Formato |
Classificação |
Cutter |
Registro |
Volume |
Status |
URL |
Voltar
|
|
|
| Registros recuperados : 1 | |
| 1. |  | SANTANA, D. F. Y.; LIRAM M. de A.; SANTOS, M. V. F. dos; FERREIRA, M. de A.; SANTOS, D. C. dos; MELLO, A. C. L. de; DUBEUX JÚNIOR, J. C. B.; ARAUJO, G. G. L. de. Consumo de matéria seca e desempenho de novilhas das raças Girolando e Guzerá sob suplementação na caatinga, na época chuvosa, em Pernambuco, Brasil. Revista Brasileira de Zootecnia, v. 39, n. 10, p. 2148-2154, 2010.| Tipo: Artigo em Periódico Indexado | Circulação/Nível: B - 1 |
| Biblioteca(s): Embrapa Semiárido. |
|    |
| Registros recuperados : 1 | |
|
| Nenhum registro encontrado para a expressão de busca informada. |
|
|
