Thermal decomposition of hexamethylenetetramine: mechanistic study and identification of reaction intermediatesviaa computational and NMR approach

Autor:	Rodolfo M. Rasia, Teodoro S. Kaufman, Sebastián Osvaldo Simonetti, Nicolas Grimblat, Ariel M. Sarotti
Rok vydání:	2021
Předmět:	NMR spectra database Chemometrics chemistry.chemical_compound chemistry Computational chemistry Organic Chemistry Thermal decomposition Reaction intermediate Physical and Theoretical Chemistry Hexamethylenetetramine Biochemistry Decomposition
Zdroj:	Organic & Biomolecular Chemistry. 19:7374-7378
ISSN:	1477-0539 1477-0520
DOI:	10.1039/d1ob01522b
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ed1631dd6cd2850ebc464058d7b1238 https://doi.org/10.1039/d1ob01522b Zobrazit plný text záznamu