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Organic inhibitors of corrosion of metals: quantum chemical study

Also: inhibitors of hydrogen absorption by steel

Erschienen am 13.06.2013, 1. Auflage 2013
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Bibliografische Daten
ISBN/EAN: 9783659396564
Sprache: Englisch
Umfang: 76 S.
Format (T/L/B): 0.5 x 22 x 15 cm
Einband: kartoniertes Buch

Beschreibung

Results of quantum chemical computations of molecules of organic inhibitors (OIn) of corrosion and hydrogen absorption by metals of 9 different series, for some of groups - also adsorbed on clusters modeling Al and Cd surface in various oxidation states (the model substrates contained up to 25 atoms of metal and O, H - in case of hydroxides) were compared to experimental data on efficiencies of protective action (EPA) against corrosion of metals. 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. Found correlations between EPA and changes of electric charge on heteroatoms (as N, O.), also change in value of dipole moment and in total molecular charge due to adsorption of OIn on the metal surface were most significant. Data on efficiencies against hydrogen absorption by steel were compared to data obtained from quantum chemistry for individual molecules. The material put together in this book is due to my father (the Academic at Russian Academy of Sci.) S.M. Beloglazov's inspiration and leadership.

Autorenportrait

My education was shaped by English School No. 77 in Russia, Perm, State university of Perm (PSU - Physical faculty), and also by Baltic Federal university (BFU). I carried out my research whilst lecturing at BFU, PSU, Perm State Pharmaceutical Academy (at department of Physics and Mathematics), and also at University of Dodoma (UDOM), Tanzania.