Single water-molecule catalysis in the glyoxal plus OH reaction under tropospheric conditions: Fact or fiction? A quantum chemistry and pseudo-second order computational kinetic study

this work we analyze the effect of a single water molecule on the glyoxal + OH reaction, using quantum chemistry and computational kinetics calculations in a pseudo-second order mechanism, taking into account average atmospheric water concentrations and temperatures. We show that, although the formation of a hydrogen bonded glyoxal-water complex decreases the energy of the transition state barrier, the concentration of this complex is much too small to be relevant, and consequently a reaction rate enhancement by a single-water-molecule catalysis does not occur under tropospheric conditions. (C) 2010 Elsevier B. V. All rights reserved.