Next Article in Journal
Effect of Pinoresinol and Vanillic Acid Isolated from Catalpa bignonioides on Mouse Myoblast Proliferation via the Akt/mTOR Signaling Pathway
Next Article in Special Issue
Multilayer Graphtriyne Membranes for Separation and Storage of CO2: Molecular Dynamics Simulations of Post-Combustion Model Mixtures
Previous Article in Journal
Molecular Dereplication and In Vitro and In Silico Pharmacological Evaluation of Coriandrum sativum against Neuroblastoma Cells
Previous Article in Special Issue
Sensing the ortho Positions in C6Cl6 and C6H4Cl2 from Cl2− Formation upon Molecular Reduction
 
 
Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
Molecules
Volume 27
Issue 17
10.3390/molecules27175390
Review Report
molecules-logo
Submit to this Journal Review for this Journal Propose a Special Issue
► Article Menu

Article Menu

share Share announcement Help format_quote Cite question_answer Discuss in SciProfiles
Article
Peer-Review Record

Chemoselective Oxidation of Isoxazolidines with Ruthenium Tetroxide: A Successful Intertwining of Combined Theoretical and Experimental Data

Molecules 2022, 27(17), 5390; https://doi.org/10.3390/molecules27175390
by Laura Legnani 1, Salvatore V. Giofré 2, Daniela Iannazzo 3, Consuelo Celesti 3,4, Lucia Veltri 5 and Maria Assunta Chiacchio 6,*
Reviewer 1:
Ilya Klyukin
Reviewer 2: Anonymous
Reviewer 3: Anonymous
Molecules 2022, 27(17), 5390; https://doi.org/10.3390/molecules27175390
Submission received: 20 July 2022 / Revised: 20 August 2022 / Accepted: 22 August 2022 / Published: 24 August 2022
(This article belongs to the Special Issue Molecular Reactivity: Theoretical Study and Interpretation of Experimental Results)

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

Please, see the attachment

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

Back to TopTop