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

被引：0

作者：

V. V. Elshin

V. A. Shagun

A. E. Ovsyukov

机构：

[1] Russian Academy of Sciences,Irkutsk Institute of Chemistry, Siberian Branch

[2] Irkutsk State Technical University,undefined

来源：

Russian Journal of Non-Ferrous Metals | 2013年 / 54卷

关键词：

quantum-chemical calculation; dicyanoaurate; hydroxy cyanoaurate; hydration;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

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.

引用

页码：292 / 296

页数：4

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