Related Experiment Video
Updated: Mar 1, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Computational Insights into the CH3 Cl+OH Chemical Reaction Dynamics at the Air-Water Interface
Marilia T C Martins-Costa1, Josep M Anglada2, Manuel F Ruiz-López1
1SRSMC, University of Lorraine and CNRS, Boulevard des Aiguillettes, BP 70239, 54506, Vandoeuvre-lès-Nancy, France.
Abstract:
The reaction of methyl chloride with the hydroxyl radical OH is an important process in the troposphere. The kinetics of this reaction has been thoroughly studied in the gas phase, both experimentally and theoretically, but little is known about the effect of water on this reaction. In particular, investigating the reaction mechanism at the air-water interface is key in order to better understand the role of cloud water droplets and aerosols on the overall oxidation capacity of the troposphere. In this work, we have implemented a "rare event" approach combined to QM/MM (quantum mechanics and molecular mechanics) molecular dynamics simulations to investigate the dynamics of the H-abstraction reaction CH3 Cl+OH→CH2 Cl+H2 O at the air-water interface. For comparison, high-level ab initio calculations for the reaction mechanism in the gas phase are also reported and accurate kinetic constants at different temperatures are provided.
More Related Videos
Related Concept Videos
SN2 Reaction: Kinetics
In a chemical reaction, a relationship exists between the concentration of reactants and the rate at which the reaction proceeds. The study to measure this relationship is known as the kinetics of a chemical reaction. Kinetic studies are used to deduce the rate law of a chemical reaction, which provides information about the species involved during the transition state of the rate-determining step. Thus, kinetic studies help to derive the mechanism of a...
Formation of Halohydrin from Alkenes
Nucleophilic Substitution Reactions
In 1896, the German chemist Paul Walden discovered that he could interconvert pure enantiomeric (+) and (-) malic acids through a series of reactions. This conversion suggested the involvement of optical inversion during the substitution reaction. Further, in 1930, Sir Christopher Ingold described for the first time two different forms of nucleophilic substitution reactions, which are known as SN1 (nucleophilic substitution unimolecular) and SN2 (nucleophilic substitution...
Regioselectivity and Stereochemistry of Acid-Catalyzed Hydration
Radical Substitution: Allylic Chlorination
Radical Substitution: Halogenation of Alkanes and Alkyl Substituents
In the initiation step of the reaction, the chlorine molecule undergoes homolytic cleavage in the presence of light or heat, forming two highly reactive chlorine radicals. Propagation occurs in two...

