Keyword: «semiempirical methods»

Quantum-chemical modeling of the adsorption of 2-aminopropanoic acid on iron depending on the active acidity of an aqueous solution

ART 65007

Author:

Andrei Sikachina

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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.

Keywords: inhibitor of corrosion, nitroorganic substance, an isoelectric point, hyperchem, semiempirical methods, zindo/1, physical adsorption, chemisorptions, complexes, energy boundary of orbitals, partial efficient charges