Quantum Chemical Modeling of Adsorption of Thiourea Derivatives, that Used as Inhibitors of Microbiological Corrosion on the Iron of St3s Grade of Steel
Bulletin of Science and Practice, No 7, 2017
14 Pages Posted: 18 Apr 2018
Date Written: April 1, 2018
In the published work, the process of adsorption of organic derivatives of thiourea and dicarboxylic acids (thiourea class) modeled with semi-empirical ZINDO / 1, on iron (97% in steel St3, Poland) is presented. The structures of “thiourea” for the study were chosen so that the sequential complication of the molecular structure could be traced. Such an approach, as will be shown below, reflects with high accuracy the process of protection against corrosion with bacterial content by chemisorption of an organic compound on the metal surface with formation of a complex compound. In the course of study, the following compositions were obtained and analyzed: the compositions of complexes obtained, global and local electro–filter values, a graph showing the dependence of local electrophilicity of an arbitrary heteroatom taken by the author. The graph shows the equations of the obtained lines.
Keywords: thiourea derivatives, corrosion rate, sulfate–reducing bacteria, hydrogen sulfide corrosion, chemical adsorption, St3 steel, iron, partial effective charges, global electrophilicity of molecule, complex substances
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