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• W3201870900 endingPage "117660" @default.
• W3201870900 startingPage "117660" @default.
• W3201870900 abstract "• Corrosion Inhibitor Profile. • Molecular Electronic Properties and experimental profiles for correlations. • Dimers influence in the profile inhibitor. • Quantum Theory Atoms in Molecules applied to dimers. • Density Functional Theory used to descriptors and related with inhibitor profile. Specific molecular properties have been theoretically and experimentally evaluated for selecting a corrosion inhibitor. In the theoretical case, for example, the ability to donate electrons, which is related to the frontier orbitals and their ionization potential as well as its electronic affinity, have been widely studied. However, other molecular properties could be also evaluated in order to determine the effectiveness of corrosion inhibitor. In this frame, the adsorption capacity on the metallic surface by the inhibitor can be also theoretically evaluated in order to understand the self-assembly monolayer (dimers formed by the inhibitor), which acts as a barrier that decreases the kinetics of the metallic corrosion process. Electronic descriptors using three functionals B3LYP, BHandLYP and BLYP showed good correlations with experimental data. Starting from the best results of the correlations, dimer structures were studied and evaluated on their influence on the corrosion inhibiting ability. Thus, the proposal indicated possible forms of film formation and possible stronger interactions that influence film formation. This new approach of studies using dimers to evaluate the inhibitor profile of the molecule, revealed to be a promising proposal for computational protocols for studies of corrosion inhibitors." @default.
• W3201870900 created "2021-10-11" @default.
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• W3201870900 date "2021-12-01" @default.
• W3201870900 modified "2023-10-18" @default.
• W3201870900 title "Theoretical studies of dimers and properties of the corrosion inhibitor profile for semicarbazones and thiosemicarbazones" @default.
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• W3201870900 doi "https://doi.org/10.1016/j.molliq.2021.117660" @default.
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