Review Reports
- Laura Legnani1,
- Salvatore V. Giofré2 and
- Daniela Iannazzo3
- et al.
Reviewer 1: Ilya Klyukin Reviewer 2: Anonymous Reviewer 3: Anonymous
Round 1
Reviewer 1 Report
Present study is devoted to combined theoretical and experimental investigation of RuO4-assisted oxidation of isoxazolidines. In general, it is well-suited work. Several reaction pathways were explored, main intermediates, transition states and products were localised on potential energy surfaces. IRC calculations were also done and analysed.
There are some recommendations/suggestions/questions for authors:
1. Does def2-SVP basis set provide necessary accuracy for presented calculations? How much will the key calculation results change if a different basis set (def2-TZVP, 631++G(d,p), etc) is used?
2. On page 3, str 94 authors postulated that growing percentages of exo-product were connected with the stability of carbocations. Probably brief analysis of carbocation structures in terms of atomic charges, bond orders is able to make current investigation more fruitful for readers. I suppose, NBO analysis allows make a lot without much effort.
3. Authors should improve figure 3. Please, remove all red underline on text.
4. It is a good practice to add in supplementary xyz-coordinates of optimised structures. For some reason, this suggestion seems a bit outdated, so the authors can add xyz-files if possible.
Overall, it is nice work and I recommend this paper for publication after minor revision.
Author Response
Please, see the attachment
Author Response File: 
Author Response.pdf
Reviewer 2 Report
See attached file
Comments for author File: Comments.pdf
Author Response
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Author Response File: Author Response.pdf
Reviewer 3 Report
Dear Authors,
please find comments and recommendations in the attached file.
Best Regards
Comments for author File: Comments.pdf
Author Response
Please, see the attachment
Author Response File: Author Response.pdf
Round 2
Reviewer 3 Report
Dear Authors,
find my considerations in the attached file.
Best Regards.
Comments for author File: Comments.pdf
Author Response
Please, see the attachment
Author Response File: Author Response.pdf