Keyword: «hyperchem»

In research attempt to simulate passing of reaction (on an example of 2-aminopropanic acids) with the iron cluster is made, and to identify that reaction with representation about adsorption nitroorganic substance on iron. That is a key to understanding of the corrosion-preventive inhibitor protection. Changes of value following quanto -chemical descriptors are examined: partial efficient charges by Mulliken, energy boundary of orbitals.

This work is carried out by quantum chemical study of the mechanism of corrosion of steel in aggressive water-salt medium, generated 30% ammonium nitrate solution. Presented modeled semiempirical ZINDO / 1 inorganic ion adsorption process for iron cluster (available in steel in an amount of 97%). During the study were prepared and analyzed: the compositions of the complexes, the charge density on the iron atom of the complexes, a graph showing the dependence of charge of the central atom, ion corrosion rate.

The published work presents modeled using quantum chemistry package HyperChem version 8.0.7 using semiempirical method ZINDO/1 the adsorption process of organic compounds of the class of sulfonamides, such as iron (available in steel St3S in the amount of 97%). This approach, as will be shown, with high accuracy reflects the process of corrosion protection, with bacterial content by means of chemisorption of organic compounds on the metal surface with the formation of complex compounds. In the research process were obtained and analyzed: the composition of the complexes, a graph showing the dependence of the charge density per atom of iron, from corrosion rates.

In published work presents modeled using quantum chemical package HyperChem version 8.0.7 using the semiempirical method ZINDO/1, the process of adsorption of organic compounds of ureidе ranging from simple to more complex, a cluster of iron (present in the steel in amounts of 97%). This approach, as will be shown, with high accuracy reflects the process of corrosion protection with bacterial content by chemisorption of organic compounds on the metal surface with the formation of complex compounds. In the research process were obtained and analyzed global and local electrophilicity heteroatoms, reflects the composition of the complexes, lit a graph showing the dependence of the local electrophilicity from protective anti-corrosion effect.