QUANTUM CHEMICAL MODELING OF ADSORPTION OF THIOUREA DERIVATIVES, THAT USED AS INHIBITORS OF MICROBIOLOGICAL CORROSION ON THE IRON OF ST3S GRADE OF STEEL
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 the formation of a complex compound. In the course of the study, the following compositions were obtained and analyzed: the compositions of the complexes obtained, global and local electro-filter values, a graph showing the dependence of the local electrophilicity of an arbitrary heteroatom taken by the author. The graph shows the equations of the obtained lines.