Issue 34, 2021

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

Abstract

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.

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

Supplementary files

Article information

Article type
Communication
Submitted
03 août 2021
Accepted
12 août 2021
First published
12 août 2021

Org. Biomol. Chem., 2021,19, 7374-7378

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

S. O. Simonetti, T. S. Kaufman, R. M. Rasia, A. M. Sarotti and N. Grimblat, Org. Biomol. Chem., 2021, 19, 7374 DOI: 10.1039/D1OB01522B

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