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Reviewer #3: The authors have used DFT calculations to calculate Gibbs free energies for the formation of monoactin, diacetin and triacetin from the reaction of glycerol with either acetic acid or acetic anhydride in order to support their recently published experimental data. This is an interesting approach that should be considered for publication.

Nevertheless, there is one minor comment on the script left that should be reconsidered:



P5 paragraph 4, line 3 et sqq.: "Esterification  reaction is initiated by the transfer of a proton from the catalyst.". Here, the authors restate the reaction mechanism for the esterification on a catalyst as was probably proposed in ref. [33]. Within the subsection 3.2, that first explains the data of Table 1 which was obtained without a catalyst and the subsequent discussion of Mulliken population analysis that also does not consider a catalyst, it should be clarified how the information of ref. [33] supports here the general discussion. The way it is written now seems a little misleading.

[ Last edited by castep on 2009-11-7 at 15:28 ]
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