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 | Acesso ao texto completo restrito à biblioteca da Embrapa Instrumentação. Para informações adicionais entre em contato com cnpdia.biblioteca@embrapa.br. |
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Registro Completo |
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Biblioteca(s): |
Embrapa Instrumentação. |
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Data corrente: |
29/06/2021 |
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Data da última atualização: |
10/06/2022 |
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Tipo da produção científica: |
Artigo em Periódico Indexado |
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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. |
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Afiliação: |
LUIZ ALBERTO COLNAGO, CNPDIA. |
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Título: |
Synthesis, structure determination and catalytic activity of a novel Ruthenium(II) [RuCl(dppb)(44bipy)(4-pic)]PF6 complex. |
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Ano de publicação: |
2021 |
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Fonte/Imprenta: |
Journal of the Brazilian Chemical Society, v. 32, n. 9 2021 |
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Páginas: |
1802 - 1818 |
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DOI: |
https://dx.doi.org/10.21577/0103-5053.20210071 |
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Idioma: |
Inglês |
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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. |
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Palavras-Chave: |
DFT calculations; Hydrogenation transfer catalysis; NMR monitoring; Ruthenium complex. |
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Categoria do assunto: |
-- |
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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
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Registro original: |
Embrapa Instrumentação (CNPDIA) |
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Registro |
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Biblioteca(s): |
Embrapa Agropecuária Oeste; Embrapa Milho e Sorgo. |
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Data corrente: |
20/06/2013 |
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Data da última atualização: |
14/08/2017 |
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Tipo da produção científica: |
Capítulo em Livro Técnico-Científico |
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Autoria: |
SILVA, A. F. da; GALON, L.; ASPIAZÚ, I.; FERREIRA, E. A.; CONCENCO, G.; RAMOS JUNIOR, E. U.; ROCHA, P. R. R. |
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Afiliação: |
GERMANI CONCENCO, CPAO. |
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Título: |
Weed management in the soybean crop. |
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Ano de publicação: |
2013 |
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Fonte/Imprenta: |
In: EL-SHEMY, H. A. (Ed.). Soybean: pest resistance. Rijeka: In Tech, 2013. cap. 4, p. 85-112. |
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DOI: |
10.5772/54596 |
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Idioma: |
Inglês
Português |
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Palavras-Chave: |
Planta daninha. |
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Thesagro: |
Erva daninha; Herbicida; Soja. |
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Thesaurus NAL: |
Herbicides; Weed control; Weeds. |
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Categoria do assunto: |
-- |
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URL: |
https://ainfo.cnptia.embrapa.br/digital/bitstream/item/90381/1/Soybean-Pest-Resistance-Weed-cap.-4.pdf
https://ainfo.cnptia.embrapa.br/digital/bitstream/item/84612/1/Weed-management.pdf
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Marc: |
LEADER 00766naa a2200277 a 4500
001 1967555
005 2017-08-14
008 2013 bl uuuu u00u1 u #d
024 7 $a10.5772/54596$2DOI
100 1 $aSILVA, A. F. da
245 $aWeed management in the soybean crop.$h[electronic resource]
260 $c2013
650 $aHerbicides
650 $aWeed control
650 $aWeeds
650 $aErva daninha
650 $aHerbicida
650 $aSoja
653 $aPlanta daninha
700 1 $aGALON, L.
700 1 $aASPIAZÚ, I.
700 1 $aFERREIRA, E. A.
700 1 $aCONCENCO, G.
700 1 $aRAMOS JUNIOR, E. U.
700 1 $aROCHA, P. R. R.
773 $tIn: EL-SHEMY, H. A. (Ed.). Soybean: pest resistance. Rijeka: In Tech, 2013. cap. 4, p. 85-112.
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Embrapa Agropecuária Oeste (CPAO) |
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