Document Type: Original Article

Authors

1 Chemical and Biological Institute, Immanuel Kant Baltic Federal University, Kaliningrad-City, Russian Federation. SPIN-code: 8133-3363

2 Chemical and Biological Institute, Immanuel Kant Baltic Federal University, Kaliningrad-City, Russian Federation

Abstract

In this paper, the process of adsorption of organic compounds of the polyaminopolyphosphonates and polyaminopolyсarbonoates (сhelators or complexones) chemical type on iron (available in steel St3S (Poland) 97%) is modeled using the HyperChem package version 8.0.7 with semi-empirical ZINDO / 1 method. The structures of сhelators (“complexones”) 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, accurately reflects the process of corrosion protection with bacterial content by chemisorption of an organic compound on the metal surface to form a complex compound. In the course of the study, the compositions of the complexes obtained, the energies of the boundary orbitals, and a graph depicting the dependence of the charge density on the iron atom on the component of the corrosion rate that is due to chemisorption effects were obtained and analyzed. On the graph there are equations of lines.

Graphical Abstract

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Main Subjects

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