Atmospheric Oxidation Mechanism of 1,2-Dibromoethane

Abstract

The complete atmospheric oxidation mechanism of 1,2-dibromoethane is proposed. There are 32 species and 22 transition state species involved in the proposed mechanism. Geometry optimizations and frequency computations are performed using the second-order Møller-Plesset perturbation theory and the 6-31G(d) basis set for all species and transition states. Single-point energy computations are performed using fourth-order Møller-Plesset perturbation theory and coupled cluster theory. Potential energy surfaces, including activation energies and enthalpies, are determined from the computations. Final products of this degradation include OH, CO(2), CO, CH(2)(O), CH(O)CH(O) (glyoxal), bromine radicals, CH(O)Br, HOBr, and a reservoir for a new atmospheric compound, BrC(O)C(O)Br.

Theoretical studies of atmospheric reaction mechanisms in the troposphere

“…This self-catalyzing product formation yields phosgene and chlorinated carbonyl compounds, among other products. Degradation mechanisms for brominated ethane and propane based on ab initio techniques were also recently published, [116][117][118] showing the formation of brominated oxygenates that might act as bromine reservoir species in the atmosphere.…”

Theoretical study on HO2‐initiated atmospheric oxidation of halogenated carbonyls

“…In the atmosphere, the sources [47,48] of oxalyl dibromide (BrC(O)C(O)Br) and oxalyl dichloride (ClC(O)C(O)Cl) are the OH-initiated oxidation of 1,2-dibromoethane and C 2 Cl 4 , respectively. In aqueous solutions, these oxalyl dihalides are converted into oxalic acid though the hydrated reactions [49].…”

Differentiating and Quantifying Gas-Phase Conformational Isomers Using Coulomb Explosion Imaging

“…Our experiment is performed on 1,2-dibromoethane (C 2 H 4 Br 2 ), also known as ethylene dibromide (EDB). EDB is a simple organobromide that is often scrutinized due to its environmental impact, 23 which makes it a pressing target for light-induced studies. EDB + + Br + + Br + .…”

“…Our experiment is performed on 1,2-dibromoethane (C 2 H 4 Br 2 ), also known as ethylene dibromide (EDB). EDB is a simple organobromide that is often scrutinized due to its environmental impact, which makes it a pressing target for light-induced studies. EDB is known to exist in both the anti and gauche conformations, which are separated in this study using coincident ion momentum imaging in combination with state-of-the-art analysis techniques that allow structure determination on a molecule-by-molecule level.…”