Authors: A.A. Sikachina

Title of the article: Quantochemical modelling of reaction of various forms 2-aminopropanic acid with iron atoms

Year: 2015, Issue: 3, Pages: 102-106

Branch of knowledge: Chemical technology

Index UDK: 620.193

DOI: -

Abstract: 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.

Key words: inhibitor of corrosion nitroorganic substance an isoelectric point HyperChem semiempirical methods ZINDO/1 physical adsorption chemisorptions complexes energy boundary of orbitals partial efficient charges

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