A theoretical study on the basicity of carbonyl compounds in CCl4

Nelson Carrasco, Fernando González-Nilo, Marcos Caroli Rezende

Resultado de la investigación: Article

5 Citas (Scopus)

Resumen

The basicity of 21 carbonyl compounds, measured in CCl4 in the presence of 4-fluorophenol as reference, was interpreted in terms of two theoretical descriptors, the global energy of protonation ΔE and the charge variation on the oxygen atom ΔqO, calculated with a hybrid DFT method (B3LYP/6-31G(d)).

Idioma originalEnglish
Páginas (desde-hasta)5141-5145
Número de páginas5
PublicaciónTetrahedron
Volumen58
N.º25
DOI
EstadoPublished - 17 jun 2002

Huella dactilar

Carbonyl compounds
Protonation
Alkalinity
Discrete Fourier transforms
Theoretical Models
Oxygen
Atoms
4-fluorophenol

ASJC Scopus subject areas

  • Biochemistry
  • Organic Chemistry
  • Drug Discovery

Citar esto

Carrasco, Nelson ; González-Nilo, Fernando ; Rezende, Marcos Caroli. / A theoretical study on the basicity of carbonyl compounds in CCl4 . En: Tetrahedron. 2002 ; Vol. 58, N.º 25. pp. 5141-5145.
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A theoretical study on the basicity of carbonyl compounds in CCl4 . / Carrasco, Nelson; González-Nilo, Fernando; Rezende, Marcos Caroli.

En: Tetrahedron, Vol. 58, N.º 25, 17.06.2002, p. 5141-5145.

Resultado de la investigación: Article

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Y1 - 2002/6/17

N2 - The basicity of 21 carbonyl compounds, measured in CCl4 in the presence of 4-fluorophenol as reference, was interpreted in terms of two theoretical descriptors, the global energy of protonation ΔE and the charge variation on the oxygen atom ΔqO, calculated with a hybrid DFT method (B3LYP/6-31G(d)).

AB - The basicity of 21 carbonyl compounds, measured in CCl4 in the presence of 4-fluorophenol as reference, was interpreted in terms of two theoretical descriptors, the global energy of protonation ΔE and the charge variation on the oxygen atom ΔqO, calculated with a hybrid DFT method (B3LYP/6-31G(d)).

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KW - DFT calculations

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