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Can a Single Water Molecule Really Catalyze the Acetaldehyde + OH Reaction in Tropospheric Conditions?

2010; American Chemical Society; Volume: 1; Issue: 20 Linguagem: Inglês

10.1021/jz101218n

1948-7185

Cristina Iuga, J. Raúl Alvarez‐Idaboy, Lino Reyes, Annik Vivier‐Bunge,

Spectroscopy and Laser Applications

In recent publications there has been considerable speculation about the possible role of a single water molecule in the catalysis of reactions between organic volatile compounds and OH radicals. In this work we reanalyze the effect of water in the acetaldehyde + OH reaction, using quantum chemistry and computational kinetics calculations in a pseudosecond order mechanism, at average atmospheric water concentrations and temperatures. We show that one water molecule definitely does not accelerate the acetaldehyde + OH reaction under atmospheric conditions. The apparent rate coefficient is considerably smaller than the one in the absence of water, regardless of the method of calculation. According to present results, the possible role of water molecules has been overestimated and new experiments are needed.