Quantum-chemical investigation into the effects of hydration of dicyanoaurates in alkali media

Autor:	V. V. Elshin, A. E. Ovsyukov, V. A. Shagun
Rok vydání:	2013
Předmět:	Quantum chemical chemistry.chemical_compound Potassium hydroxide chemistry Mechanics of Materials Inorganic chemistry Metallic materials Metals and Alloys Potassium cyanide Molecule Context (language use) Alkali metal Surfaces Coatings and Films
Zdroj:	Russian Journal of Non-Ferrous Metals. 54:292-296
ISSN:	1934-970X 1067-8212
DOI:	10.3103/s1067821213040056
Popis:	The dynamics of varying the equilibrium in the exchange reaction with potassium hydroxide, which leads to a bimolecular complex of hydroxy cyanoaurate with potassium cyanide, is investigated in the context of the DFT(B3LYP/LANL2DZ) quantum-chemical approach. The investigation is performed for gas-phase and polyhydrated states with a variable (n) number of water molecules in the near-sphere surrounding. The equilibrium in the gas-phase and hydrated (n ≤ 3) states is completely shifted towards dicyanoaurate. The further increase in the number of water molecules (n > 3) in the solvate surrounding of the bimolecular system leads to a shift in the equilibrium towards the formation of hydroxy cyanoaurate.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::437ea21b79d27f7f31bfa8c35ba53c1f https://doi.org/10.3103/s1067821213040056 Zobrazit plný text záznamu Full text from SpringerLink