QUANTUM CHEMICAL STUDY OF THE EFFECTS OF DICYANOAURATE HYDRATION IN ALKALINE MEDIA
https://doi.org/10.17073/0021-3438-2013-3-23-28
Abstract
Using the DFT (B3LYP/LANL2DZ) quantum-chemical method, the dynamics of equilibrium change in chemical exchange in interacting dicyanoaurate with potassium hydroxide resulting in bimolecular hydroxy cyanoaurate complex with potassium cyanide has been studied. The study has been carried out for gas-phase and polyhydrated states with varied number (n) of water molecules in near-sphere environment. The equilibrium is fully shifted towards dicyanoaurate in gas-phase and poly-hydrated states (n ≤ 3). The subsequent increase of water molecules (n > 3) within the solvate environment of the bimolecular system results in the equilibrium shift towards hydroxy cyanoaurate formation.
About the Authors
V. V. Yolshin
Иркутский государственный технический университет (ИрГТУ)
Russian Federation
Russian Federation
V. A. Shagun
Иркутский институт химии СО РАН
Russian Federation
Russian Federation
A. E. Ovsyukov
Иркутский государственный технический университет (ИрГТУ)
Russian Federation
Russian Federation
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Review
For citations:
Yolshin V.V., Shagun V.A., Ovsyukov A.E. QUANTUM CHEMICAL STUDY OF THE EFFECTS OF DICYANOAURATE HYDRATION IN ALKALINE MEDIA. Izvestiya. Non-Ferrous Metallurgy. 2013;(3):23-28. (In Russ.) https://doi.org/10.17073/0021-3438-2013-3-23-28
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