Quantum chemical studies on the inhibitive effect of silane derivatives
Researchers recently conducted a study of the inhibitory effect of silane derivatives using DFT calculations.
The correlation between the molecular structure and corrosion inhibition of silane derivatives including 3-mercaptopropyltrimethoxysilane (PropS-SH), dodecyltrimethoxysilane (DTMS), 3-aminopropyl(trimethoxy)silane (APS) and chloropropyl (trimethoxy)silane (CPTMS) was investigated by density functional calculations.
Functional groups influence overall reactivity of silane molecules
It is found that the atoms O, C connected with Si atoms and terminal functional groups in silane molecules are active adsorption sites. The functional groups attached to the alkoxy carbon chain have an influence on the overall reactivity of the silane molecules. The PropS-SH molecules has the least energy gap and the highest reactivity, and therefore has the highest inhibition efficiency among the investigated inhibitors.
The study is published in: Progress in Organic Coatings Volume 126, January 2019, Pages 92-96.
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