Quantum chemical study of organic inhibitors of corrosion and hydrogen absorption an investigation of the mechanism of bainite transformation in experimental 0.2c-1v-2mn steel

• Autorzy: Beloglazov G.
• Języki publikacji: EN

Abstrakty

EN

Results of quantum chemical calculations of the molecules of organic inhibitors (Oin) of corrosion and hydrogen absorption by metals (particularly, p-R-C6H4-SO2-NH2 where R= F, Cl, Br, CH3) both in free state and adsorbed on cluster modeling aluminium surface containing 20 atoms of Al are compared to experimental data on efficiencies of protective action (EPA) against corrosion by this metal. Energies of boundary orbitals (HOMO, LUMO) and dipole moments of isolated molecules of Oin as well as changes of atomic charges on Oin atoms when Oin molecule adsorbed have been computed using semi-empiric MNDO quantum chemistry method. It was found that correlation coefficients between EPA and changes of electric charge on N atom [?Q(N)] and O atom [?Q(O)] due to adsorption of Oin on the metal surface are the most significant. At adsorption and eventually the protection action of Oin, the specific role of polar groups (such as hydroxile) and specific role of heteroatoms (such as N, S etc) in the framework of the concepts of molecular orbitals and donor-acceptor interaction between adsorbent and adsorbate.

Słowa kluczowe

EN

quantum chemistry; corrosion inhibitor; Protective Action; Boundary Orbitals; HOMO; LUMO; Mulliken Charges; MNDO; Heteroatom; adsorption; hydrogen absorption; Pair Correlation; QuantumChemical Descriptors

• Wydawca: Politechnika Gdańska
• Czasopismo: Advances in Materials Science
• Rocznik: 2012
• Tom: Vol. 12, nr 2(32)
• Strony: 5--18
• Opis fizyczny: Bibliogr. 17 poz., rys., tab.

Twórcy

autor

Beloglazov G.

• State University of Russia, Department of Chemistry, 236040 Kaliningrad,

Bibliografia

• 1. Beloglazov S.M., Beloglazov G.S., Uss S.N. Corrosion and hydrogen absorption inhibitors with biocide action against sulphate reducing bacteria, in: Progress in the Understanding and Prevention of Corrosion // Progress in the Understanding and Prevention of Corrosion: Proc. / 10th European Congress. Barcelona. 1993. J.M. Costa, A. D. Mercer (Eds.). Vol. 2, pp. 1185-1189.
• 2. Beloglazov S.M., Beloglazov G.S. Correlation of Quantum Chemical Study of Organic Compounds with their Corrosion and Hydrogen Absorption Efficiency // Eurocorrosion-94: Conference Papers. Bournemouth. 1994. Vol. 3, pp. 94-100.
• 3. Beloglazov S.M., Beloglazov G.S. Inhibitors of Steel Corrosion and Hydrogen Adsorption in Two-Phase System of Gas Pipelines // Abstracts: 3rd European Federation of Corrosion Workshop on Microbial Corrosion / Estoril Portugal, March 1994, pp. 64.
• 4. Beloglazov S.M., Beloglazov G.S., Myamina A.A. Corrosion and Hydrogen Absorption Inhibitors with Biocyde Action Against Sulphate Reducing Bacteria // Proc.: 46th Ann. Meeting Int. Soc. of Electrochem. / Xiamen, China. 1995, pp. 7-11.
• 5. Beloglazov S.M., Gorilenko N.N., Beloglazov G.S. Microbiological corrosion of mild steel at the presence of sulphate reducing bacteria: The influence of inhibitors and stimulators of hydrogen absorption // Corrosion in natural and industrial environments: Problems and industrial solutions. Grado, 1995, pp. 211-218.
• 6. Beloglazov S.M., Beloglazov G.S., Poljudova V.P. Inhibitors of Steel Corrosion and Hydrogen Absorption in Two-Phase System of Gas Pipelines // Ann. Univ. Ferrara N.S.Sez. V Suppl. 1995. N 10, pp.1327-1331.
• 7. Beloglazov G.S., Beloglazov S.M. Quantum chemical study of nitrogen and sulphur containing substances as inhibitors of the corrosion and hydrogenation of steel // Development in Marine Corrosion, S.A. Campbell, N. Campbell and F.C. Walsh (Eds.), The Royal Soc. Chem., Cambridge. 1998, pp. 143 -154.
• 8. Beloglazov G.S., Beloglazov S.M., Gryaznova M.V. // EMCR'2006: Proc. France, 2006, p. 37.
• 9. Beloglazov G.S., Gryaznova M.V., Beloglazov S.M. Prediction of Efficiency of Organic Inhibitors using Quantum Chemical Modeling of Inhibition of Corrosion and Hydrogen Absorption of Metals // EUROCORR 2004. Nice, France. 2004 / Proc. CD ROM. 6 p.
• 10. Beloglazov G.S., Myamina A.A., Beloglazov S.M. Understanding Mechanisms of Inhibiting Action of N-containing Organic Compounds on Corrosion and Hydrogen Absorption of Steel using Quantum Chemical Computations // EUROCORR 2004. Nice, France. 2004 / Abstracts, p. 39.
• 11. Gaussian 94 // Revision E3 / M.J. Frisch, G.W. Trucks e.a., Gaussian, Inc., Pittsburgh PA. 1995.
• 12. Beloglazov G.S., Gryaznova M.V., Beloglazov S.M. Quantum chemical study of pyrazoline derivatives as inhibitors of hydrogenation and SRB-induced corrosion of steel // 55th ISE Annual Meeting of ISE. Thessalonica, Greece. 2004 / Abstracts, Vol. 2. p. 942.
• 13. Beloglazov S.M., Beloglazov G.S., Laykova M.N. Experimental and quantum chemical study of benzenesulfonamide derivatives as inhibitors of hydrogen absorption and microbiological corrosion of Ni-coated steel in aqueous media // Proc. 10 Europ. Symp. on Corros. and Scale Inhib. (SEIC) / Ferrara, 2005. Sez. 5, Suppl. 12, pp. 505-516.
• 14. Beloglazov G.S., Beloglazov S.M. Quantum chemical study of adsorption of organic inhibitors on Al and Cd surfaces // Achievements and prospects in development of new medicinal drugs: Material Russ. Sci.-Pract. Conf… 70 Anniv. PSPhA. Perm. 2007, pp. 163-167.
• 15. Beloglazov G.S., Beloglazov S.M., Gladysh O.D. Quantum Chemical Study of Corrosion Inhibitive Action of Organic Substances // Progress in the Understanding and Prevention of Corrosion: Proc. / 10th European Congress. Barcelona, 1993, pp. 900-905.
• 16. Beloglazov S.M., Myamina A.A., Beloglazov G.S. Corrosion and Hydrogen Absorption Inhibitors with Biocyde Action Against Sulphate Reducing Bacteria // IX Int. Congress on Marine Corrosion and Fouling / Abstracts. Portsmouth. 1995.
• 17. Landau M.A. Molecular Mechanisms of Action of Physiologically Active Compounds, 3-rd edition. M., 1979. - p. 323