Atmospheric oxidation mechanism of 1,2-dibromoethane.

doi:10.1021/jp807966p

Paper

Atmospheric oxidation mechanism of 1,2-dibromoethane.

Published Jul 2, 2009 · C. Christiansen, J. S. Francisco

The journal of physical chemistry. A

Q2 SJR score

11

Citations

0

Influential Citations

Full textSemantic Scholar

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.

Study Snapshot

The atmospheric oxidation mechanism of 1,2-dibromoethane produces OH, CO(2), CO, CH(2)(O), CH(O)CH(O) (glyoxal), bromine radicals, CH(O)Br, HOBr, and a new atmospheric compound, Br

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

Sign up to use Study Snapshot

Consensus is limited without an account. Create an account or sign in to get more searches and use the Study Snapshot.

Create an account

Paper

Atmospheric oxidation mechanism of 1,2-dibromoethane.

Sign up to use Study Snapshot

References

Citations

Effect of functional group on dissociation kinetics of ester and acid derivative of bromopropane

Substituted ester and acid derivatives of bromopropane generate unsaturated ester and aldehyde, while un-substituted ester/acid derivatives produce ketene, highlighting the crucial role of substituent in chemical reactions.

Ab Initio and RRKM/Master Equation Analysis of the Photolysis and Thermal Unimolecular Decomposition of Bromoacetaldehyde.

Bromoacetaldehyde undergoes higher photodissociation rates than acetaldehyde, with C-Br and C-C bond fissions being the main reaction channels at 2000 K and ambient pressure.

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

Coulomb explosion imaging can effectively distinguish and quantify gas-phase conformational isomers, enabling the study of subtle molecular structural changes in organic compounds.

NaI-Catalyzed Oxidative Amination of Aromatic Sodium Sulfinates: Synergetic Effect of Ethylene Dibromide and Air as Oxidants

NaI-catalyzed oxidative amination of aromatic sodium sulfinates using ethylene dibromide and air effectively produces arylsulfonamides, with potential for use in pharmaceuticals and cosmetics.

Exploring unimolecular dissociation kinetics of ethyl dibromide through electronic structure calculations

This study explores the mechanism and kinetics of atomic and molecular elimination of 1,1- and 1,2-ethyl dibromide, revealing a high branching ratio for dehydrohalogenation reaction from both isomers.