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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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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description 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.
doi_str_mv 10.1039/d1ob01522b
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source Royal Society of Chemistry Journals
subjects Computer applications
Decomposition
Decomposition reactions
Hexamethylenetetramine
Intermediates
NMR
Nuclear magnetic resonance
Reaction intermediates
Thermal decomposition
title Thermal decomposition of hexamethylenetetramine: mechanistic study and identification of reaction intermediates via a computational and NMR approach
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