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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Beschreibung
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