Quantum-Chemical Investigation into the Effects
of Hydration of Dicyanoaurates in Alkali Media

V. V. Elshin^a,*, V. A. Shagun^a,**, and A. E. Ovsyukov^b,***

^aIrkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, Irkutsk, 664033 Russia

**e-mail: shagun@irioch.irk.ru

^bIrkutsk State Technical University, ul. Lermontova 85, Irkutsk, 664074 Russia

*e-mail: svf_dean@istu.ru

***e-mail: ovsukov@istu.edu, a-ovsukov@rambler.ru

Abstract—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 equilib-
rium 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.

Keywords: quantum-chemical calculation, dicyanoaurate, hydroxy cyanoaurate, hydration

DOI: 10.3103/S1067821213040056

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