A comparison between theoretical and experimental models of electrophilicity and nucleophilicity

Resultado de la investigación: Article

53 Citas (Scopus)

Resumen

Four different theoretical models of electrophilicity and nucleophilicity has been discussed in the light of experimental available evidence for a series of 20 benzhydrylium ions taken as reference electrophilic systems and 16 primary and secondary amines as nucleophilic systems. It is shown that the theoretical scales are linearly related to the well-known experimental ones based on the electrophilicity (E) and nucleophilicity (N and s) parameters derived by Mayr from the rate constants k20 °C associated to general electrophile-nucleophile combinations, log k20 °C = s(N + E).

Idioma originalEnglish
Páginas (desde-hasta)73-79
Número de páginas7
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen896
N.º1-3
DOI
EstadoPublished - 28 feb 2009

Huella dactilar

Nucleophiles
reference systems
nucleophiles
Amines
Rate constants
amines
Theoretical Models
Ions
ions

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Citar esto

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abstract = "Four different theoretical models of electrophilicity and nucleophilicity has been discussed in the light of experimental available evidence for a series of 20 benzhydrylium ions taken as reference electrophilic systems and 16 primary and secondary amines as nucleophilic systems. It is shown that the theoretical scales are linearly related to the well-known experimental ones based on the electrophilicity (E) and nucleophilicity (N and s) parameters derived by Mayr from the rate constants k20 °C associated to general electrophile-nucleophile combinations, log k20 °C = s(N + E).",
keywords = "DFT, Electrophilicity, Nucleophilicity, Scales",
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T1 - A comparison between theoretical and experimental models of electrophilicity and nucleophilicity

AU - Chamorro, Eduardo

AU - Duque-Noreña, Mario

AU - Pérez, Patricia

PY - 2009/2/28

Y1 - 2009/2/28

N2 - Four different theoretical models of electrophilicity and nucleophilicity has been discussed in the light of experimental available evidence for a series of 20 benzhydrylium ions taken as reference electrophilic systems and 16 primary and secondary amines as nucleophilic systems. It is shown that the theoretical scales are linearly related to the well-known experimental ones based on the electrophilicity (E) and nucleophilicity (N and s) parameters derived by Mayr from the rate constants k20 °C associated to general electrophile-nucleophile combinations, log k20 °C = s(N + E).

AB - Four different theoretical models of electrophilicity and nucleophilicity has been discussed in the light of experimental available evidence for a series of 20 benzhydrylium ions taken as reference electrophilic systems and 16 primary and secondary amines as nucleophilic systems. It is shown that the theoretical scales are linearly related to the well-known experimental ones based on the electrophilicity (E) and nucleophilicity (N and s) parameters derived by Mayr from the rate constants k20 °C associated to general electrophile-nucleophile combinations, log k20 °C = s(N + E).

KW - DFT

KW - Electrophilicity

KW - Nucleophilicity

KW - Scales

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JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

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