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Quantum-Chemical Study of Interactions between the Hydroxonium Cation and the Monomethyl Mercury Cation in Aqueous Media |
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| Authors: | V. A. Shagun Yu. L. Frolov S. G. Shevchenko V. I. Smirnov P. V. Koval |
| Affiliation: | (1) A. E. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, U.S.A |
| Abstract: | The potential surface of the reaction between the polyhydrated monomethyl mercury cation and the hydroxonium cation is considered. An  type reaction, resulting in solvate-separated products (mercury dication and methane molecule), was found to be thermodynamically probable. The thermal balance of the reaction is 132.3 kJ/mole. The activation energy of the limiting stage of the process is 56.7 kJ/mole. |
| Keywords: | ab initio quantum-chemical calculations hydroxonium cation monomethyl cation solvation activation energy |
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