Quantum Chemistry Guide to PTRMS Studies of As-Yet Undetected Products of the Bromine-Atom Initiated Oxidation of Gaseous Elemental Mercury. Dibble, T., S.; Zelie, M., J.; and Jiao, Y. The journal of physical chemistry. A, 118(36):7847-54, 9, 2014.
Quantum Chemistry Guide to PTRMS Studies of As-Yet Undetected Products of the Bromine-Atom Initiated Oxidation of Gaseous Elemental Mercury. [pdf]Paper  Quantum Chemistry Guide to PTRMS Studies of As-Yet Undetected Products of the Bromine-Atom Initiated Oxidation of Gaseous Elemental Mercury. [link]Website  abstract   bibtex   
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.
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 title = {Quantum Chemistry Guide to PTRMS Studies of As-Yet Undetected Products of the Bromine-Atom Initiated Oxidation of Gaseous Elemental Mercury.},
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 abstract = {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.},
 bibtype = {article},
 author = {Dibble, Theodore Simon and Zelie, Matthew J and Jiao, Yuge},
 journal = {The journal of physical chemistry. A},
 number = {36}
}
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