КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ МЕХАНИЗМА ДЕЙСТВИЯ ИНГИБИТОРОВ КОРРОЗИИ И НАВОДОРОЖИВАНИЯ СТАЛИ НА ОСНОВЕ ПРОИЗВОДНЫХ 1,4-БЕНЗОХИНОНА В ПРИСУТСТВИИ СРБ

Белоглазов Георгий Сергеевич; G.S. Beloglazov; Терюшева Светлана Александровна; S.A. Teryusheva; Белоглазов Сергей Михайлович; S.M. Beloglazov

doi:10.18287/2541-7525-2011-17-2-184-189

QUANTUM CHEMICAL MODELING OF THE MECHANISM OF ACTION OF INHIBITORS OF CORROSION AND HYDROGEN ABSORPTION OF STEEL AT PRESENCE OF SRB (BASED ON 1,4-QUINONE DERIVATIVES)

Authors: Beloglazov G.¹, Teryusheva S.², Beloglazov S.³
Affiliations:
1. University of Dodoma
2. Baltic State Fishing Fleet Academy
3. Immanuel Kant Baltic Federal University,
Issue: Vol 17, No 2 (2011)
Pages: 184-189
Section: Articles
URL: https://journals.ssau.ru/est/article/view/4866
DOI: https://doi.org/10.18287/2541-7525-2011-17-2-184-189
ID: 4866

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Abstract

The results of quantum chemical computations of isolated molecules
(derivatives of 1,4-quinone) performed by using restricted Hartree-Fock (RHF)
method with the aid of Gaussian94 software in 3-21G basis set, are reported.
Correlation coefficients between quantum chemical characteristics (QCC) of the
molecules of inhibitors of corrosion and hydrogen absorption of steel St3 and
experimentally measured efficiencies of such species as the inhibitors in SRB
containing media, have been calculated.