Intrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radical

Resultado de la investigación: Article

4 Citas (Scopus)

Resumen

The usefulness of global descriptors based on the density functional theory framework has been discussed in the context of electron transfer reactions. A simple relationship between the vertical electronic energy associated to the complete ET transfer process and the change of interaction energy associated to the D-A couple of reagents (i.e., the assorted electronic hardness), provides an immediate connection to the intrinsic electronic reorganization energy of the reaction process. Theoretical results for the recently proposed electron transfer process from substituted N,N-dimethylanilines to phthalimide N-oxyl radical, are in complete agreement with the kinetic and substituent effects experimentally available evidence.

Idioma originalEnglish
Páginas (desde-hasta)67-71
Número de páginas5
PublicaciónChemical Physics Letters
Volumen534
DOI
EstadoPublished - 1 may 2012

Huella dactilar

phthalimides
electron transfer
Electrons
electronics
Density functional theory
Hardness
Kinetics
reagents
energy
hardness
density functional theory
kinetics
N,N-dimethylaniline
phthalimide-N-oxyl
interactions

ASJC Scopus subject areas

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

Citar esto

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title = "Intrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radical",
abstract = "The usefulness of global descriptors based on the density functional theory framework has been discussed in the context of electron transfer reactions. A simple relationship between the vertical electronic energy associated to the complete ET transfer process and the change of interaction energy associated to the D-A couple of reagents (i.e., the assorted electronic hardness), provides an immediate connection to the intrinsic electronic reorganization energy of the reaction process. Theoretical results for the recently proposed electron transfer process from substituted N,N-dimethylanilines to phthalimide N-oxyl radical, are in complete agreement with the kinetic and substituent effects experimentally available evidence.",
author = "Eduardo Chamorro and Jorge Bessolo and Mario Duque-Nore{\~n}a and Patricia P{\'e}rez",
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language = "English",
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journal = "Chemical Physics Letters",
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T1 - Intrinsic electronic reorganization energy in the electron transfer from substituted N,N-dimethylanilines to phthalimide N-oxyl radical

AU - Chamorro, Eduardo

AU - Bessolo, Jorge

AU - Duque-Noreña, Mario

AU - Pérez, Patricia

PY - 2012/5/1

Y1 - 2012/5/1

N2 - The usefulness of global descriptors based on the density functional theory framework has been discussed in the context of electron transfer reactions. A simple relationship between the vertical electronic energy associated to the complete ET transfer process and the change of interaction energy associated to the D-A couple of reagents (i.e., the assorted electronic hardness), provides an immediate connection to the intrinsic electronic reorganization energy of the reaction process. Theoretical results for the recently proposed electron transfer process from substituted N,N-dimethylanilines to phthalimide N-oxyl radical, are in complete agreement with the kinetic and substituent effects experimentally available evidence.

AB - The usefulness of global descriptors based on the density functional theory framework has been discussed in the context of electron transfer reactions. A simple relationship between the vertical electronic energy associated to the complete ET transfer process and the change of interaction energy associated to the D-A couple of reagents (i.e., the assorted electronic hardness), provides an immediate connection to the intrinsic electronic reorganization energy of the reaction process. Theoretical results for the recently proposed electron transfer process from substituted N,N-dimethylanilines to phthalimide N-oxyl radical, are in complete agreement with the kinetic and substituent effects experimentally available evidence.

UR - http://www.scopus.com/inward/record.url?scp=84859741270&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2012.03.007

DO - 10.1016/j.cplett.2012.03.007

M3 - Article

AN - SCOPUS:84859741270

VL - 534

SP - 67

EP - 71

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -