Chemical Physics Letters, Vol.659, 289-294, 2016
Thermodynamics limits the reactivity of BrHg radical with volatile organic compounds
Mercury emissions to the atmosphere primarily consist of Hg(0), which tends not to enter ecosystems until it is oxidized. Atomic bromine initiates oxidation of Hg(0) via the BrHg intermediate, but the further reactions of BrHg are just beginning to be explored. Here we use quantum chemistry to determine that hydrogen abstraction from hydrocarbons by BrHg is so endothermic as to be irrelevant. Bonds between BrHg and carbon atoms are so weak that BrHg addition to carbon-carbon double bonds atoms will be somewhat ineffective in leading to further reactions. (C) 2016 Elsevier B.V. All rights reserved.