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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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Biblioteca |
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Origem |
Tipo/Formato |
Classificação |
Cutter |
Registro |
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URL |
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| Acesso ao texto completo restrito à biblioteca da Embrapa Recursos Genéticos e Biotecnologia. Para informações adicionais entre em contato com cenargen.biblioteca@embrapa.br. |
Registro Completo
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Biblioteca(s): |
Embrapa Recursos Genéticos e Biotecnologia. |
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Data corrente: |
02/05/2019 |
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Data da última atualização: |
21/06/2022 |
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Tipo da produção científica: |
Artigo em Periódico Indexado |
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Circulação/Nível: |
B - 2 |
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Autoria: |
CARVALHO, B. P.; CUNHA, A. T. M.; SILVA, B. D. M.; SOUSA, R. V. de; LEME, L. O.; DODE, M. A. N.; MELO, E. de O. |
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Afiliação: |
BRUNO P. CARVALHO, UNB; ANDRIELLE T. M. CUNHA, UNB; BIANCA DAMIANI MARQUES SILVA, Cenargen; REGIVALDO VIEIRA DE SOUSA, Cenargen; LIGIANE O. LEME, UFES; MARGOT ALVES NUNES DODE, Cenargen; EDUARDO DE OLIVEIRA MELO, Cenargen. |
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Título: |
Production of transgenic cattle by somatic cell nuclear transfer (SCNT) with the human granulocyte colony-stimulation factor (hG-CSF). |
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Ano de publicação: |
2019 |
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Fonte/Imprenta: |
Journal of Animal Science and Technology, v. 61, n. 2, p. 61-68, 2019. |
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DOI: |
10.5187/jast.2019.61.2.61 |
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Idioma: |
Português |
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Notas: |
Na publicação: Regivaldo V. Sousa, Eduardo O. Melo. |
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Palavras-Chave: |
Lipofection. |
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Thesaurus NAL: |
Biotechnology; Genetically modified organisms; Leukopenia. |
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Categoria do assunto: |
-- |
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Marc: |
LEADER 00871naa a2200253 a 4500
001 2108629
005 2022-06-21
008 2019 bl uuuu u00u1 u #d
024 7 $a10.5187/jast.2019.61.2.61$2DOI
100 1 $aCARVALHO, B. P.
245 $aProduction of transgenic cattle by somatic cell nuclear transfer (SCNT) with the human granulocyte colony-stimulation factor (hG-CSF).$h[electronic resource]
260 $c2019
500 $aNa publicação: Regivaldo V. Sousa, Eduardo O. Melo.
650 $aBiotechnology
650 $aGenetically modified organisms
650 $aLeukopenia
653 $aLipofection
700 1 $aCUNHA, A. T. M.
700 1 $aSILVA, B. D. M.
700 1 $aSOUSA, R. V. de
700 1 $aLEME, L. O.
700 1 $aDODE, M. A. N.
700 1 $aMELO, E. de O.
773 $tJournal of Animal Science and Technology$gv. 61, n. 2, p. 61-68, 2019.
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Embrapa Recursos Genéticos e Biotecnologia (CENARGEN) |
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