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Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?

Author
Kokalj, A.; Xie, C.; Crespo, D.; Renner, F.; Mol, A.; Milosev, I.
Type of activity
Journal article
Journal
Corrosion science
Date of publication
2020-07-23
Volume
179
First page
108856: 1
Last page
108856:12
DOI
10.1016/j.corsci.2020.108856
Project funding
PCIN-2016-027 - Descriptores de inhibición de corrosión y des-aleado
Vidrios orgánicos y metálicos: Estructura, dinámica y estabilidad
Repository
http://hdl.handle.net/2117/335375 Open in new window
URL
https://www.sciencedirect.com/science/article/pii/S0010938X20307745?via%3Dihub Open in new window
Abstract
The often used simplistic correlations between molecular electronic parameters and experimentally determined corrosion inhibition efficiencies are critically evaluated for a set of 24 heterocyclic organic compounds, tested as corrosion inhibitors for copper in 3 wt.% NaCl aqueous solution. Twelve different molecular electronic descriptors—such as ionization potential, electron affinity, HOMO–LUMO gap, dipole moment—are tested and it is shown that none of them displays any noticeable correl...
Citation
Kokalj, A. [et al.]. Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist? "Corrosion science", 23 Juliol 2020, vol. 179, p. 108856: 1-108856:12.
Keywords
Copper, Interfaces, Modelling studies, Neutral inhibition, Polarisation
Group of research
GCM - Group of Characterization of Materials

Participants