Journal of Structural Chemistry

, Volume 47, Issue 5, pp 831–838 | Cite as

Mechanism of mercury monomethyl cation detoxication in the interaction with 1-chloro-2,2-propane dithiol

  • V. A. Shagun
  • V. I. Smirnov
  • L. G. Shagun
  • S. G. Shevchenko
  • Yu. L. Frolov


The potential interaction surface between polyhydrated monomethyl mercury cation and 1-chloro-2.2-propane dithiol has been studied by quantum chemical methods. The system generates the hydroxonium cation due to the interaction, which is a demethylating agent for methylmercury. The total thermal balance of the demethylation reaction is 244.5 kJ/mol, the activation energy of the limiting stage in the process has a value of 39.1 kJ/mole.


quantum chemical calculation monomethyl mercury hydration demethylation gem-dithyol 


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Copyright information

© Springer Science+Business Media, Inc. 2006

Authors and Affiliations

  • V. A. Shagun
    • 1
  • V. I. Smirnov
    • 1
  • L. G. Shagun
    • 1
  • S. G. Shevchenko
    • 1
  • Yu. L. Frolov
    • 1
  1. 1.A. E. Favorskii Institute of Chemistry, Siberian DivisionRussian Academy of SciencesIrkutsk

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