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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Theoretical studies of dimers and properties of the corrosion inhibitor profile for semicarbazones and thiosemicarbazones

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Author(s):
Silva, Amison Rick L. [1, 2] ; Martinez-Huitle, Carlos A. [3, 1]
Total Authors: 2
Affiliation:
[1] Univ Fed Rio Grande do Norte, Inst Quim, Campus Univ 3000, BR-59078970 Natal, RN - Brazil
[2] Univ Fed Ceara, Ctr Ciencias, Dept Quim Analit & Fisicoquim, Campus Pici, Bloco 940, BR-60440900 Fortaleza, Ceara - Brazil
[3] UNESP, Inst Chem, Natl Inst Alternat Technol Detect Toxicol Evaluat, POB 355, BR-14800900 Araraquara, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: JOURNAL OF MOLECULAR LIQUIDS; v. 343, DEC 1 2021.
Web of Science Citations: 0
Abstract

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. (C) 2021 Elsevier B.V. All rights reserved. (AU)

FAPESP's process: 19/13113-4 - Photo (electro) catalysis and photoelectro-fenton processes for emerging contaminants removal from industrial wastewater
Grantee:Maria Valnice Boldrin
Support Opportunities: Regular Research Grants
FAPESP's process: 14/50945-4 - INCT 2014: National Institute for Alternative Technologies of Detection, Toxicological Evaluation and Removal of Micropollutants and Radioactivies
Grantee:Maria Valnice Boldrin
Support Opportunities: Research Projects - Thematic Grants