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

Research output: Contribution to journalArticle

45 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)6023-6031
Number of pages9
JournalJournal of Physical Chemistry A
Volume112
Issue number26
DOIs
Publication statusPublished - 3 Jul 2008

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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