Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives

José V. Correa, Pablo Jaque, Julianna Oláh, Alejandro Toro-Labbé, Paul Geerlings

Resultado de la investigación: Article

15 Citas (Scopus)

Resumen

Nucleophilicity and elecrophilicity of mono and disubstituted silylenes are analyzed using the molecular electrostatic potential and the dual descriptor Δ f (over(r, →)), defined within the so called conceptual DFT. A set of 32 compounds has been chosen which can be classified into 4 groups or families based on a linear relationship between the molecular electrostatic potential measured in the electrophilic (empty 3pz orbital) VA and nucleophilic (lone pair) Vmin regions around of the silicon atom. The electrophilic and nucleophilic character of silylenes given by | VA - Vmin | is connected to the orbital-resolved dual descriptor Δ f3 pz through the π-electron donating property of the substituent.

Idioma originalEnglish
Páginas (desde-hasta)180-186
Número de páginas7
PublicaciónChemical Physics Letters
Volumen470
N.º4-6
DOI
EstadoPublished - 5 mar 2009

Huella dactilar

Electrostatics
electrostatics
orbitals
Silicon
Discrete Fourier transforms
Atoms
Electrons
silicon
atoms
electrons

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Correa, José V. ; Jaque, Pablo ; Oláh, Julianna ; Toro-Labbé, Alejandro ; Geerlings, Paul. / Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives. En: Chemical Physics Letters. 2009 ; Vol. 470, N.º 4-6. pp. 180-186.
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Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives. / Correa, José V.; Jaque, Pablo; Oláh, Julianna; Toro-Labbé, Alejandro; Geerlings, Paul.

En: Chemical Physics Letters, Vol. 470, N.º 4-6, 05.03.2009, p. 180-186.

Resultado de la investigación: Article

TY - JOUR

T1 - Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives

AU - Correa, José V.

AU - Jaque, Pablo

AU - Oláh, Julianna

AU - Toro-Labbé, Alejandro

AU - Geerlings, Paul

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AB - Nucleophilicity and elecrophilicity of mono and disubstituted silylenes are analyzed using the molecular electrostatic potential and the dual descriptor Δ f (over(r, →)), defined within the so called conceptual DFT. A set of 32 compounds has been chosen which can be classified into 4 groups or families based on a linear relationship between the molecular electrostatic potential measured in the electrophilic (empty 3pz orbital) VA and nucleophilic (lone pair) Vmin regions around of the silicon atom. The electrophilic and nucleophilic character of silylenes given by | VA - Vmin | is connected to the orbital-resolved dual descriptor Δ f3 pz through the π-electron donating property of the substituent.

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