scholarly journals Thermodynamics of reactions of ClHg and BrHg radicals with atmospherically abundant free radicals

2012 ◽  
Vol 12 (21) ◽  
pp. 10271-10279 ◽  
Author(s):  
T. S. Dibble ◽  
M. J. Zelie ◽  
H. Mao
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Elemental Mercury ◽  
Published Data ◽  
Quantum Calculations ◽  
Laboratory Studies ◽  
Gaseous Elemental Mercury ◽  
The Stability

Abstract. Quantum calculations are used to determine the stability of reactive gaseous mercury (Hg(II)) compounds likely to be formed in the Br-initiated oxidation of gaseous elemental mercury (Hg(0)). Due to the absence of any evidence, current models neglect the possible reaction of BrHg with abundant radicals such as NO, NO2, HO2, ClO, or BrO. The present work demonstrates that BrHg forms stable compounds, BrHgY, with all of these radicals except NO. Additional calculations on the analogous ClHgY compounds reveal that the strength of the XHg-Y bond (for X = Cl, Br) varies little with the identity of the halogen. Calculations further suggest that HO2 and NO3 do not form strong bonds with Hg(0), and cannot initiate Hg(0) oxidation in the gas phase. The theoretical approach is validated by comparison to published data on HgX2 compounds, both from experiment and highly refined quantum chemical calculations. Quantum calculations on the stability of the anions of XHgY are carried out in order to aid future laboratory studies aimed at molecular-level characterization of gaseous Hg(II) compounds. Spectroscopic data on BrHg is analyzed to determine the equilibrium constant for its formation, and BrHg is determined to be much less stable than previously estimated. An expression is presented for the rate constant for BrHg dissociation.

scholarly journals Thermodynamics of reactions of ClHg and BrHg radicals with atmospherically abundant free radicals

2012 ◽  
Vol 12 (7) ◽  
pp. 17887-17911
Author(s):  
T. S. Dibble ◽  
M. J. Zelie ◽  
H. Mao
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Elemental Mercury ◽  
Published Data ◽  
Quantum Calculations ◽  
Laboratory Studies ◽  
Gaseous Elemental Mercury ◽  
The Stability

Abstract. Quantum calculations are used to determine the stability of reactive gaseous mercury (Hg(II)) compounds likely to be formed in the Br-initiated oxidation of gaseous elemental mercury (Hg(0)). Due to the absence of any evidence, current models neglect the possible reaction of BrHg• with abundant radicals such as NO, NO2, HO2, ClO, or BrO. The present work demonstrates that BrHg• forms stable compounds, BrHgY, with all of these radicals except NO. Additional calculations on the analogous ClHgY compounds reveal that the strength of the XHg-Y bond (for X=Cl, Br) varies little with the identity of the halogen. Calculations further suggest that ClO, BrO, and NO3 do not form strong bonds with Hg(0), and cannot initiate Hg(0) oxidation in the gas phase. The theoretical approach is validated by comparison to published data on HgX2 compounds, both from experiments and highly refined quantum chemical calculations. Quantum calculations on the stability of the anions of XHgY are carried out in order to aid future laboratory studies aimed at molecular-level characterization of gaseous Hg(II) compounds. Spectroscopic data on BrHg• are analyzed to determine the equilibrium constant for its formation, and BrHg• is determined to be much less stable than previously estimated. An expression is presented for the rate constant for BrHg• dissociation.

The Generation of Low-Valence Tin Derivatives, RSn(I), in the Gas-Phase by Neutralization—reionization Mass Spectrometry

2002 ◽  
Vol 8 (5) ◽  
pp. 351-357 ◽  
Author(s):  
Dmitri Zagorevskii ◽  
Yang Yuan ◽  
C. Michael Greenlief ◽  
Alexander A. Mommers
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Molecular Species ◽  
Quantum Chemical ◽  
Mass Spectra ◽  
Stable Species ◽  
The Stability ◽  
Franck Condon

Neutralization-reionization mass spectrometry (NRMS) was applied to the generation and characterization of low-valence Sn(I) derivatives. The observation of recovery signals in the NR mass spectra of RSn+ ions (R=H, Cl, Br, CH3, C2H, C6H5) demonstrated that their neutral counterparts are stable species in the gas-phase with a lifetime of at least 5 μs. According to quantum chemical calculations, a favorable Franck–Condon factor may contribute to the stability of RSn neutrals generated in the NR event. The experimental results for tin acetylide and phenyltin are the first examples of the generation of these previously unknown molecular species.

Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

2014 ◽  
Vol 5 (3) ◽  
pp. 534-540 ◽  
Author(s):  
Cristina Puzzarini ◽  
Malgorzata Biczysko ◽  
Vincenzo Barone ◽  
Laura Largo ◽  
Isabel Peña ◽  
...  
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Spectroscopy Study ◽  
Peptide Linkage

Isotopic Characterization of Atmospheric Gaseous Elemental Mercury by Passive Air Sampling

2020 ◽  
Vol 54 (17) ◽  
pp. 10533-10543 ◽  
Author(s):  
Natalie Szponar ◽  
David S. McLagan ◽  
Robert J Kaplan ◽  
Carl P. J. Mitchell ◽  
Frank Wania ◽  
...  
Keyword(s):  
Air Sampling ◽  
Elemental Mercury ◽  
Passive Air Sampling ◽  
Gaseous Elemental Mercury ◽  
Isotopic Characterization

Molecular-level insights into efficient immobilization of gas-phase elemental mercury by zinc selenide

2021 ◽  
Vol 537 ◽  
pp. 147913
Author(s):  
Jing Yang ◽  
Tao Wang ◽  
Bangbo Yan ◽  
Yongsheng Zhang ◽  
Junkai Wang ◽  
...  
Keyword(s):  
Gas Phase ◽  
Zinc Selenide ◽  
Molecular Level ◽  
Elemental Mercury

scholarly journals Characterization of inhalation exposure to gaseous elemental mercury during artisanal gold mining and e-waste recycling through combined stationary and personal passive sampling

2021 ◽  
Author(s):  
Melanie A. Snow ◽  
Godfred Darko ◽  
Opoku Gyamfi ◽  
Eugene Ansah ◽  
Knut Breivik ◽  
...  
Keyword(s):  
Gold Mining ◽  
Passive Sampling ◽  
Inhalation Exposure ◽  
Elemental Mercury ◽  
Waste Recycling ◽  
Community Members ◽  
Complementary Information ◽  
Gaseous Elemental Mercury ◽  
Gold Miners

Stationary and personal passive sampling provides complementary information on the inhalation exposure to gaseous elemental mercury among Norwegian e-waste workers, and Ghanaian artisanal gold miners and community members.

Effect of medium on electronic spectra of 4-dimethylamino-ω-nitrostyrenes. Effective Kirkwood-Onsager functions of medium

1987 ◽  
Vol 52 (2) ◽  
pp. 287-298 ◽  
Author(s):  
Vojtěch Bekárek ◽  
Vojtěch Bekárek
Keyword(s):  
Gas Phase ◽  
Infrared Spectra ◽  
Electronic Spectra ◽  
Reaction Rates ◽  
Published Data ◽  
Aprotic Solvents ◽  
Fast Process ◽  
Product Term

Wavenumbers of the longest-wave maxima of 1-nitro-2-(4'-dimethylaminophenyl)ethene and 2-nitro-1-(4'-dimethylaminophenyl)propene have been measured in 60 aprotic solvents. The values obtained along with the published data on the effect of medium on electronic spectra of eight other indicators (also measured in gas phase) have been used to suggest effective Kirkwood-Onsager functions for characterization of the overall polarizability of medium, inclusive of the gas phase, in the sense of the method of the product term. Applicability of these functions has been tested for evaluation of the effect of medium on electronic and infrared spectra, reaction rates and equilibria. The effect of medium on the rate of the Menshutkin reactions is interpreted as a consequence of the influence on the fast process (1013 s-1) in the complex formed from the reactants.

Synthesis and characterization of nano-sized Mn–TiO2 catalysts and their application to removal of gaseous elemental mercury

2012 ◽  
Vol 38 (9) ◽  
pp. 2511-2522 ◽  
Author(s):  
Jiangkun Xie ◽  
Naiqiang Yan ◽  
Shijian Yang ◽  
Zan Qu ◽  
Wanmiao Chen ◽  
...  
Keyword(s):  
Elemental Mercury ◽  
Synthesis And Characterization ◽  
Gaseous Elemental Mercury
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