Quantum Chemistry Guide to PTRMS Studies of As-Yet Undetected Products of the Bromine-Atom Initiated Oxidation of Gaseous Elemental Mercury
| Autor: | Yuge Jiao, Theodore S. Dibble, Matthew J Zelie |
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| Rok vydání: | 2014 |
| Předmět: |
Bromides
Air Pollutants Volatilisation Proton Mercury Compounds Chemistry Radical Inorganic chemistry Mercury Mass spectrometry Quantum chemistry Mass Spectrometry Ion Reaction rate constant Energy Transfer Models Chemical Reagent Quantum Theory Protons Volatilization Physical and Theoretical Chemistry Oxidation-Reduction |
| Zdroj: | The Journal of Physical Chemistry A. 118:7847-7854 |
| ISSN: | 1520-5215 1089-5639 |
| Popis: | A series of BrHgY compounds (Y = NO2, ClO, BrO, HOO, etc.) are expected to be formed in the Br-initiated oxidation of Hg(0) to Hg(II) in the atmosphere. These BrHgY compounds have not yet been reported in any experiment. This article investigates the potential to use proton-transfer reaction mass spectrometry (PTRMS) to detect these atmospherically important species. We show that reaction of the standard PTRMS reagent (H3O(+)) with BrHgY leads to stable parent (M + 1) ions, BrHgYH(+), for most of these radicals, Y. Rate constants for the proton transfer reaction H3O(+) + BrHgY are computed using average dipole orientation theory. Calculations are also carried out on the commercially available compounds HgCl2, HgBr2, and HgI2 to enable tests of the present work. |
| Databáze: | OpenAIRE |
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