Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity

Resultado de la investigación: Article

28 Citas (Scopus)

Resumen

This work extends recent developments relating simple models of electrophilicity index to the experimental Mayr's electrophilicity parameter [E. Chamorro, M. Duque-Noreña, P. Pérez, J. Mol. Struct. (THEOCHEM), in press]. We further explore here the usefulness of reactivity models based on density functional theory (DFT) to the study of nucleophilicity for organic compounds. The results for a series of primary and secondary amine and diaryl carbenium ions selected as donor and acceptor species, respectively, indicates that the simplified models are linearly related, within good agreements, to the experimental Mayr's nucleophilicity parameters, within the validity of the Mayr-Patz free energy equation, log k = s(N + E). These results contribute to further validate theoretical models for both electrophilicity and nucleophilicity in the establishment of general and independent scales of reactivity.

Idioma originalEnglish
Páginas (desde-hasta)145-152
Número de páginas8
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen901
N.º1-3
DOI
EstadoPublished - 15 may 2009

Huella dactilar

Amines
Theoretical Models
Ions
reactivity
organic compounds
Organic compounds
Free energy
Density functional theory
amines
free energy
density functional theory
ions

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Citar esto

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abstract = "This work extends recent developments relating simple models of electrophilicity index to the experimental Mayr's electrophilicity parameter [E. Chamorro, M. Duque-Nore{\~n}a, P. P{\'e}rez, J. Mol. Struct. (THEOCHEM), in press]. We further explore here the usefulness of reactivity models based on density functional theory (DFT) to the study of nucleophilicity for organic compounds. The results for a series of primary and secondary amine and diaryl carbenium ions selected as donor and acceptor species, respectively, indicates that the simplified models are linearly related, within good agreements, to the experimental Mayr's nucleophilicity parameters, within the validity of the Mayr-Patz free energy equation, log k = s(N + E). These results contribute to further validate theoretical models for both electrophilicity and nucleophilicity in the establishment of general and independent scales of reactivity.",
keywords = "DFT, Electrophilicity, Nucleophilicity, Reactivity scales",
author = "Eduardo Chamorro and Mario Duque-Nore{\~n}a and Patricia P{\'e}rez",
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T1 - Further relationships between theoretical and experimental models of electrophilicity and nucleophilicity

AU - Chamorro, Eduardo

AU - Duque-Noreña, Mario

AU - Pérez, Patricia

PY - 2009/5/15

Y1 - 2009/5/15

N2 - This work extends recent developments relating simple models of electrophilicity index to the experimental Mayr's electrophilicity parameter [E. Chamorro, M. Duque-Noreña, P. Pérez, J. Mol. Struct. (THEOCHEM), in press]. We further explore here the usefulness of reactivity models based on density functional theory (DFT) to the study of nucleophilicity for organic compounds. The results for a series of primary and secondary amine and diaryl carbenium ions selected as donor and acceptor species, respectively, indicates that the simplified models are linearly related, within good agreements, to the experimental Mayr's nucleophilicity parameters, within the validity of the Mayr-Patz free energy equation, log k = s(N + E). These results contribute to further validate theoretical models for both electrophilicity and nucleophilicity in the establishment of general and independent scales of reactivity.

AB - This work extends recent developments relating simple models of electrophilicity index to the experimental Mayr's electrophilicity parameter [E. Chamorro, M. Duque-Noreña, P. Pérez, J. Mol. Struct. (THEOCHEM), in press]. We further explore here the usefulness of reactivity models based on density functional theory (DFT) to the study of nucleophilicity for organic compounds. The results for a series of primary and secondary amine and diaryl carbenium ions selected as donor and acceptor species, respectively, indicates that the simplified models are linearly related, within good agreements, to the experimental Mayr's nucleophilicity parameters, within the validity of the Mayr-Patz free energy equation, log k = s(N + E). These results contribute to further validate theoretical models for both electrophilicity and nucleophilicity in the establishment of general and independent scales of reactivity.

KW - DFT

KW - Electrophilicity

KW - Nucleophilicity

KW - Reactivity scales

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