Geodesic
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 universiteta. Estestvennonaučnaâ seriâ, no. 2 (2011), pp. 184-189 Cet article a éte moissonné depuis la source Math-Net.Ru

Voir la notice de l'article

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, NSMO, charge
Mots-clés : VZMO, dipole moment. 
@article{VSGU_2011_2_a18,
     author = {G. S. Beloglazov and S. A. Teryusheva and S. M. Beloglazov},
     title = {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)},
     journal = {Vestnik Samarskogo universiteta. Estestvennonau\v{c}na\^a seri\^a},
     pages = {184--189},
     year = {2011},
     number = {2},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VSGU_2011_2_a18/}
}
TY  - JOUR
AU  - G. S. Beloglazov
AU  - S. A. Teryusheva
AU  - S. M. Beloglazov
TI  - 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)
JO  - Vestnik Samarskogo universiteta. Estestvennonaučnaâ seriâ
PY  - 2011
SP  - 184
EP  - 189
IS  - 2
UR  - http://geodesic.mathdoc.fr/item/VSGU_2011_2_a18/
LA  - ru
ID  - VSGU_2011_2_a18
ER  - 
%0 Journal Article
%A G. S. Beloglazov
%A S. A. Teryusheva
%A S. M. Beloglazov
%T 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)
%J Vestnik Samarskogo universiteta. Estestvennonaučnaâ seriâ
%D 2011
%P 184-189
%N 2
%U http://geodesic.mathdoc.fr/item/VSGU_2011_2_a18/
%G ru
%F VSGU_2011_2_a18
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 universiteta. Estestvennonaučnaâ seriâ, no. 2 (2011), pp. 184-189. http://geodesic.mathdoc.fr/item/VSGU_2011_2_a18/

[1] Reshetnikov S. M., Ingibitory kislotnoi korrozii metallov, Khimiya, L., 1986, 144 pp.

[2] V. B. Ilichev(red.), Ekologicheskie osnovy zaschity ot biopovrezhdenii, Nauka, M., 1985, 264 pp.

[3] Semenova I. V., Florianovich G. M., Khoroshilov A. V., Korroziya i zaschita ot korrozii, FIZMATLIT, M., 2006, 376 pp.

[4] Beloglazov S. M., Navodorozhivanie stali pri elektrokhimicheskikh protsessakh, Izd-vo LGU, L., 1975, 410 pp.

[5] Beloglazov S. M., Elektrokhimicheskii vodorod i metally. Povedenie, borba s okhrupchivaniem, monografiya, Izd-vo KGU, Kaliningrad, 2004, 321 pp.

[6] Beloglazov G. S., “Modelling of adsorption of molecules of organic substances acting as inhibitors of corrosion and hydrogen absorption by metals using quantum chemistry”, Mathematical Physics and its Applications, 2nd International Conf. Samara, 2010, 350–351

[7] Beloglazov G. S., Beloglazov S. M., “Eksperimentalnoe i kvantovo-khimicheskoe issledovanie adsorbtsii i zaschitnogo deistviya ingibitorov korrozii i navodorozhivaniya metallov”, Innovatsii v nauke i obrazovanii –2010, tez. dokl. mezhdunar. nauch. konf., Kaliningrad, 2010, 297–299