Adsorption on the steel of sulfur-containing organic compounds as the basis of inhibition of corrosion, initiated by fungi

In a published scientific article presents modelled using quantum chemistry package HyperChem version 8.0.7 using semiempirical method ZINDO/1 the process of adsorption of organic sulfur-containing compounds such as iron (available in steel St3 in the amount of 97%). This approach, as will be shown, with high accuracy reflects the process of corrosion protection with mycological content (Aspergillus niger cells) by the chemisorption of organic compounds on the metal surface with the formation of complex compounds. In the research process were obtained and analyzed: the charges on the heteroatoms, the charge density (1 atom of iron), the composition of the resulting compounds Fex[SM 1], as well as energy diagrams in the formation of the adsorption complex of the studiedmolecules.