G. S. Beloglazov, S. A. Teryusheva, S. M. Beloglazov, “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)”, Vestnik Samarskogo Gosudarstvennogo Universiteta. Estestvenno-Nauchnaya Seriya, 2011, Issue 2(83),Pages <nobr>184

Chemistry

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)

G. S. Beloglazov^a, S. A. Teryusheva^b, S. M. Beloglazov^c

^a Dept. of Physics, University of Dodoma, United Republic of Tanzania, Dodoma
^b Dept. of Technology of Materials and Shipbuilding, Baltic State Fishing Fleet Academy
^c Dept. of Chemistry, Immanuel Kant Baltic Federal University, Kaliningrad, Russian Federation

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.

Keywords: quantum chemistry, modelling, correlation, organic ingibitor, metallic corrosion, VZMO, NSMO, charge, dipole moment.

UDC: 543.42+620.197.3

Received: 18.01.2011
Revised: 01.04.2011