Powered by OpenAIRE graph
Found an issue? Give us feedback
addClaim

Thermodynamic electrophilicity

Authors: Ramón Alain Miranda-Quintana;

Thermodynamic electrophilicity

Abstract

We revisit the electrophilicity index proposed by Parr et al., with special emphasis on the working equations used to calculate this descriptor. We show that the standard way to obtain this reactivity index (using the conceptual density functional theory formalism) leads to several issues. In this contribution, we propose to overcome these difficulties by making use of the finite temperature grand-canonical formalism. In this way, we not only bypass the characteristic inconsistencies of the zero temperature formulation but we are able to obtain a simple exact working equation for the electrophilicity in terms of electronic structure magnitudes.

Related Organizations
  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    28
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
28
Top 10%
Average
Top 10%
Related to Research communities
Upload OA version
Are you the author of this publication? Upload your Open Access version to Zenodo!
It’s fast and easy, just two clicks!