TY - JOUR
T1 - Simplistic correlations between molecular electronic properties and inhibition efficiencies
T2 - Do they really exist?
AU - Kokalj, Anton
AU - Lozinšek, Matic
AU - Kapun, Barbara
AU - Taheri, Peyman
AU - Neupane, Shova
AU - Losada-Pérez, Patricia
AU - Xie, Chenyang
AU - Stavber, Stojan
AU - Crespo, Daniel
AU - Renner, Frank U.
AU - Mol, Arjan
AU - Milošev, Ingrid
PY - 2021
Y1 - 2021
N2 - 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 correlation with the inhibition efficiency. Our results, therefore, cast serious doubt on reported correlations between such parameters and inhibition efficiency, obtained for only a few inhibitors, which are abundant in the literature. We also discuss some pros and cons of inhibition efficiency as a metric for evaluating the performance of corrosion inhibitors, and introduce a new metric termed inhibition power that uses the universal logarithmic scale and dimensionless decibel (dB) units.
AB - 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 correlation with the inhibition efficiency. Our results, therefore, cast serious doubt on reported correlations between such parameters and inhibition efficiency, obtained for only a few inhibitors, which are abundant in the literature. We also discuss some pros and cons of inhibition efficiency as a metric for evaluating the performance of corrosion inhibitors, and introduce a new metric termed inhibition power that uses the universal logarithmic scale and dimensionless decibel (dB) units.
KW - A. Copper
KW - B. Modeling studies
KW - B. Polarization
KW - C. Interfaces
KW - C. Neutral inhibition
UR - http://www.scopus.com/inward/record.url?scp=85092538400&partnerID=8YFLogxK
U2 - 10.1016/j.corsci.2020.108856
DO - 10.1016/j.corsci.2020.108856
M3 - Article
AN - SCOPUS:85092538400
SN - 0010-938X
VL - 179
JO - Corrosion Science
JF - Corrosion Science
M1 - 108856
ER -