The study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantities

Jan Moens, Pablo Jaque, Frank De Proft, Paul Geerlings

Resultado de la investigación: Article

43 Citas (Scopus)

Resumen

In this article, two new approaches are introduced which describe redox reactions through descriptors defined within the field of conceptual density functional theory (DFT). One approach starts with the grand canonical ensemble DFT from which a formula is derived for the chemical potential of the electrode in terms of intrinsic properties of oxidized and reduced states of the electroactive species. Second, starting from a Born - Haber scheme, the redox potential is solely expressed in terms of the vertical electron affinity and ionization potential of oxidized and reduced species, respectively. A large collection of 44 organic and inorganic systems are studied in different solvents including implicit and explicit solvation models. Both strategies seem well capable of reproducing experimental values of redox potentials.

Idioma originalEnglish
Páginas (desde-hasta)6023-6031
Número de páginas9
PublicaciónJournal of Physical Chemistry A
Volumen112
N.º26
DOI
EstadoPublished - 3 jul 2008

Huella dactilar

Redox reactions
Density functional theory
density functional theory
Electron affinity
Ionization potential
Chemical potential
Solvation
Electrodes
electron affinity
ionization potentials
solvation
electrodes
Oxidation-Reduction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Citar esto

Moens, Jan ; Jaque, Pablo ; De Proft, Frank ; Geerlings, Paul. / The study of redox reactions on the basis of conceptual DFT principles : EEM and vertical quantities. En: Journal of Physical Chemistry A. 2008 ; Vol. 112, N.º 26. pp. 6023-6031.
@article{775e10a9230a43579f6161c3237fc94e,
title = "The study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantities",
abstract = "In this article, two new approaches are introduced which describe redox reactions through descriptors defined within the field of conceptual density functional theory (DFT). One approach starts with the grand canonical ensemble DFT from which a formula is derived for the chemical potential of the electrode in terms of intrinsic properties of oxidized and reduced states of the electroactive species. Second, starting from a Born - Haber scheme, the redox potential is solely expressed in terms of the vertical electron affinity and ionization potential of oxidized and reduced species, respectively. A large collection of 44 organic and inorganic systems are studied in different solvents including implicit and explicit solvation models. Both strategies seem well capable of reproducing experimental values of redox potentials.",
author = "Jan Moens and Pablo Jaque and {De Proft}, Frank and Paul Geerlings",
year = "2008",
month = "7",
day = "3",
doi = "10.1021/jp711652a",
language = "English",
volume = "112",
pages = "6023--6031",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "26",

}

The study of redox reactions on the basis of conceptual DFT principles : EEM and vertical quantities. / Moens, Jan; Jaque, Pablo; De Proft, Frank; Geerlings, Paul.

En: Journal of Physical Chemistry A, Vol. 112, N.º 26, 03.07.2008, p. 6023-6031.

Resultado de la investigación: Article

TY - JOUR

T1 - The study of redox reactions on the basis of conceptual DFT principles

T2 - EEM and vertical quantities

AU - Moens, Jan

AU - Jaque, Pablo

AU - De Proft, Frank

AU - Geerlings, Paul

PY - 2008/7/3

Y1 - 2008/7/3

N2 - In this article, two new approaches are introduced which describe redox reactions through descriptors defined within the field of conceptual density functional theory (DFT). One approach starts with the grand canonical ensemble DFT from which a formula is derived for the chemical potential of the electrode in terms of intrinsic properties of oxidized and reduced states of the electroactive species. Second, starting from a Born - Haber scheme, the redox potential is solely expressed in terms of the vertical electron affinity and ionization potential of oxidized and reduced species, respectively. A large collection of 44 organic and inorganic systems are studied in different solvents including implicit and explicit solvation models. Both strategies seem well capable of reproducing experimental values of redox potentials.

AB - In this article, two new approaches are introduced which describe redox reactions through descriptors defined within the field of conceptual density functional theory (DFT). One approach starts with the grand canonical ensemble DFT from which a formula is derived for the chemical potential of the electrode in terms of intrinsic properties of oxidized and reduced states of the electroactive species. Second, starting from a Born - Haber scheme, the redox potential is solely expressed in terms of the vertical electron affinity and ionization potential of oxidized and reduced species, respectively. A large collection of 44 organic and inorganic systems are studied in different solvents including implicit and explicit solvation models. Both strategies seem well capable of reproducing experimental values of redox potentials.

UR - http://www.scopus.com/inward/record.url?scp=49849101133&partnerID=8YFLogxK

U2 - 10.1021/jp711652a

DO - 10.1021/jp711652a

M3 - Article

C2 - 18543893

AN - SCOPUS:49849101133

VL - 112

SP - 6023

EP - 6031

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 26

ER -