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 the main decomposition product of this priviliged structure.

Automated summary

By using a combination of DFT and chemometrics in NMR spectra analysis, researchers were able to identify the structure of the main decomposition products of hexamethylenetetramine. This approach also helped propose the structures of similar intermediates and unveil the structure of the main decomposition product of this particular structure.