Квантово-хімічна оцінка протикорозійної ефективності основних компонентів екстракту шишок хмелю

Abstract

A semiempirical approach involving quantum chemical calculations was used to rationalize the extract of hope cones inhibitory action. The molecular spatial structure, atomic charges, HOMO and LUMO energy and HOMO density of the main types components that constitute in the extract of hope cones, have been theoretically investigated using HyperChem 7.00 computer package. Obvious correlations were found between corrosion inhibition efficiency and some quantum chemical parameters such as highest occupied molecular orbital (HOMO). The paper discusses the relationship between the physicochemical and electronic characteristics of steel and molecular parameters of inhibitors that allows a better prediction of the efficiency of volatile inhibitors of atmospheric corrosion (VIACs) of metals. The efficiency of the main type’s components that constitute in the extract of hope cones for their metals in simulated atmospheric water was studied by gravimetric measurements.