Thermal decomposition of hexamethylenetetramine: mechanistic study and identification of reaction intermediates via a computational and NMR approach

In a joint DFT and chemometrics study applied to NMR spectra, we disclose the structure of the main decomposition products of hexamethylenetetramine. The combination of these techniques enabled us to propose the structures of near-identical intermediates of the process and to unveil the structure of...

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Bibliographic Details
Published in:Organic & biomolecular chemistry 2021-09, Vol.19 (34), p.7374-7378
Main Authors: Simonetti, Sebastián O, Kaufman, Teodoro S, Rasia, Rodolfo M, Sarotti, Ariel M, Grimblat, Nicolás
Format: Article
Language:English
Subjects:
Computer applications
Decomposition
Decomposition reactions
Hexamethylenetetramine
Intermediates
NMR
Nuclear magnetic resonance
Reaction intermediates
Thermal decomposition
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Summary:In a joint DFT and chemometrics study applied to NMR spectra, we disclose the structure of the main decomposition products of hexamethylenetetramine. The combination of these techniques enabled us to propose the structures of near-identical intermediates of the process and to unveil the structure of the main decomposition product of this priviliged structure.
ISSN:1477-0520
1477-0539
DOI:10.1039/d1ob01522b