A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using DFT-based reactivity indexes

M. José Aurell, Luis R. Domingo, Patricia Pérez, Renato Contreras

Resultado de la investigación: Article

107 Citas (Scopus)

Resumen

The regioselectivity for a series of four 1,3-dipolar cycloaddition reactions has been studied using global and local reactivity indexes. The results of the theoretical analysis suggest that for asynchronous cycloadditions associated to polar processes, the regioselectivity is consistently explained by the most favorable two-center interactions between the highest nucleophilic and electrophilic sites of the reagents. Graphical Abstract.

Idioma originalEnglish
Páginas (desde-hasta)11503-11509
Número de páginas7
PublicaciónTetrahedron
Volumen60
N.º50
DOI
EstadoPublished - 6 dic 2004

Huella dactilar

Regioselectivity
Cycloaddition
Cycloaddition Reaction
Discrete Fourier transforms
Theoretical Models

ASJC Scopus subject areas

  • Biochemistry
  • Drug Discovery
  • Organic Chemistry

Citar esto

Aurell, M. José ; Domingo, Luis R. ; Pérez, Patricia ; Contreras, Renato. / A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using DFT-based reactivity indexes. En: Tetrahedron. 2004 ; Vol. 60, N.º 50. pp. 11503-11509.
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A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using DFT-based reactivity indexes. / Aurell, M. José; Domingo, Luis R.; Pérez, Patricia; Contreras, Renato.

En: Tetrahedron, Vol. 60, N.º 50, 06.12.2004, p. 11503-11509.

Resultado de la investigación: Article

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AU - Contreras, Renato

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KW - Density functional theory

KW - Fukui functions

KW - Local electrophilicity

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