Calculation of thermodynamic properties of gold and silver complexes of mixed composition

Calculation of thermodynamic properties of gold and silver complexes of mixed composition

Computation for gold and silver complexes of mixed composition with cyanide, rhodanide, and thiosulfate anions was carried out by PM6 semiempirical method. Heats of formation in a gas phase and aqueous medium and hydration energies were determined for 224 possible structure variations. For 15 most s...

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Veröffentlicht in:Russian journal of inorganic chemistry 2014-04, Vol.59 (4), p.337-344
Hauptverfasser: Bekturganov, N. S., Gogol’, D. B., Bisengalieva, M. R., Mukusheva, A. S., Koizhanova, A. K., Osipovskaya, L. L.
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Chemistry and Materials Science
Gold
Heat of formation
Hydration
Inorganic Chemistry
Mathematical analysis
Potential energy
Silver
Surface chemistry
Theoretical Inorganic Chemistry
Thermodynamic properties
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Zusammenfassung:Computation for gold and silver complexes of mixed composition with cyanide, rhodanide, and thiosulfate anions was carried out by PM6 semiempirical method. Heats of formation in a gas phase and aqueous medium and hydration energies were determined for 224 possible structure variations. For 15 most stable structures, thermodynamic parameters of interaction with AM-2B anionite were determined: adsorption energies, energetically favorable configurations, activation energies, potential energy surfaces, etc.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023614040032