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Research Article
Pablo Andrés Ruiz
Universidad Nacional de Colombia Sede Medellin
Corresponding Author
ORCiD: https://orcid.org/0000-0002-7120-8904
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This paper features the results of the computational study of thermal decomposition reaction of 5-nitro-5-R-1,3-dioxane compounds, with R=H, Br and CH3. Computational calculations were performed on M06-2X/6-311+G(d,p) in gas phase and also in solution with DMSO, at different temperatures. The kinetic and thermodynamic data obtained indicate a favoring of the reaction when the molecule presents a CH3 substituent group in position 5 and when carried out in DMSO, the stability of the molecules in their energetic components was discussed, too. For R=H two different reaction mechanisms were proposed and studied. Wiberg bonds indices were obtained for the reactions studied and the results were examined in terms of bond formation and bond breaking progress as well.
Keywords
bronidox, DFT, nitrous acid, substituted dioxanes, thermal decomposition, 5-Nitro-5-R-1,3-dioxanes
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This preprint is under consideration at Structural Chemistry. A preprint is a preliminary version of a manuscript that has not completed peer review at a journal. Research Square does not conduct peer review prior to posting preprints. The posting of a preprint on this server should not be interpreted as an endorsement of its validity or suitability for dissemination as established information or for guiding clinical practice.
Learn more about In Review
Research Article
Pablo Andrés Ruiz
Universidad Nacional de Colombia Sede Medellin
Corresponding Author
ORCiD: https://orcid.org/0000-0002-7120-8904
Badges
Prescreen
This manuscript passed our Prescreen assessment
Complete author information
Appropriate declaration statements
Potential risks to human health
Prescreen
Peer Review Timeline
CURRENT STATUS: Under Review
Version 1
Posted 08 Nov, 2021
No community comments so far
Reviews received
Received 04 Nov, 2021
Reviewers invited
Invitations sent on 03 Nov, 2021
Editor assigned
On 01 Nov, 2021
First submitted
On 27 Oct, 2021
Metrics
Comments: 0
PDF Downloads: ...
HTML Views: ...
License:
This work is licensed under a CC BY 4.0 License. Read Full License
This paper features the results of the computational study of thermal decomposition reaction of 5-nitro-5-R-1,3-dioxane compounds, with R=H, Br and CH3. Computational calculations were performed on M06-2X/6-311+G(d,p) in gas phase and also in solution with DMSO, at different temperatures. The kinetic and thermodynamic data obtained indicate a favoring of the reaction when the molecule presents a CH3 substituent group in position 5 and when carried out in DMSO, the stability of the molecules in their energetic components was discussed, too. For R=H two different reaction mechanisms were proposed and studied. Wiberg bonds indices were obtained for the reactions studied and the results were examined in terms of bond formation and bond breaking progress as well.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
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