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The gas-phase reaction of methane sulfonic acid with the hydroxyl radical without and with water vapor
- Source :
- Physical Chemistry Chemical Physics. 15:5140
- Publication Year :
- 2013
- Publisher :
- Royal Society of Chemistry (RSC), 2013.
-
Abstract
- The gas phase reaction between methane sulfonic acid (CH3SO3H; MSA) and the hydroxyl radical (HO), without and with a water molecule, was investigated with DFT-B3LYP and CCSD(T)-F12 methods. For the bare reaction we have found two reaction mechanisms, involving proton coupled electron transfer and hydrogen atom transfer processes that produce CH3SO3 and H2O. We also found a third reaction mechanism involving the double proton transfer process, where the products and reactants are identical. The computed rate constant for the oxidation process is 8.3 × 10(-15) cm(3) s(-1) molecule(-1). CH3SO3H forms two very stable complexes with water with computed binding energies of about 10 kcal mol(-1). The presence of a single water molecule makes the reaction between CH3SO3H and HO much more complex, introducing a new reaction that consists in the interchange of H2O between HO and CH3SO3H. Our kinetic calculations show that 99.5% of the reaction involves this interchange of the water molecule and, consequently, water vapor does not play any role in the oxidation reaction of methane sulfonic acid by the hydroxyl radical.
- Subjects :
- Mesylates
Reaction mechanism
Hydroxyl Radical
Inorganic chemistry
Water
General Physics and Astronomy
Hydrogen atom
Photochemistry
Redox
Reaction rate
chemistry.chemical_compound
Reaction rate constant
chemistry
Quantum Theory
Hydroxyl radical
Gases
Volatilization
Physical and Theoretical Chemistry
Proton-coupled electron transfer
Water vapor
Subjects
Details
- ISSN :
- 14639084 and 14639076
- Volume :
- 15
- Database :
- OpenAIRE
- Journal :
- Physical Chemistry Chemical Physics
- Accession number :
- edsair.doi.dedup.....8b72aa2fd454a0b747acc3eed2ce289a