Abstract
The decarboxylation reaction of 2-lactylthiazolium is investigated with AM1 and ab initio MO/MP2 methods. The calculated activation barrier E a is extremely small, while the calculated exothermicity E exo is considerably large: E a =1.5 (AM1), 1.9 (MP2/MIDI-4), and 4.4 kcal/mol (MP2/6-IIG) and E exc =21.8 kcal/mol (AMI). Water molecules interacting with 2-lactylthiazolium increase the activation barrier and decrease the exothermicity, which agrees well with the experimental report of Licnhard et al
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