Thermal decomposition of hexamethylenetetramine: mechanistic study and identification of reaction intermediates via a computational and NMR approach†
Sebastián O.
Simonetti, 
*a
Teodoro S.
Kaufman,
a
Rodolfo M.
Rasia,
b
Ariel M.
Sarotti
a
and
Nicolás
Grimblat
*a
*a
Teodoro S.
Kaufman,
a
Rodolfo M.
Rasia,
b
Ariel M.
Sarotti
a
and
Nicolás
Grimblat
*a
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.
- This article is part of the themed collection: Mechanistic, computational & physical organic chemistry in OBC
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