Thermal decomposition of hexamethylenetetramine: mechanistic study and identification of reaction intermediates via a computational and NMR approach-Reference-Cited by-同舟云学术

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

Published:2021 Issue:34 Volume:19 Page:7374-7378
ISSN:1477-0520
Container-title:Organic & Biomolecular Chemistry
language:en
Short-container-title:Org. Biomol. Chem.

Author:

Simonetti Sebastián O.¹^ORCID,Kaufman Teodoro S.¹^ORCID,Rasia Rodolfo M.²^ORCID,Sarotti Ariel M.¹^ORCID,Grimblat Nicolás¹^ORCID

Affiliation:

1. Instituto de Química Rosario (IQUIR, CONICET-UNR), Facultad de Ciencias Bioquímicas y Farmacéuticas – Universidad Nacional de Rosario, Suipacha 531, (2000) Rosario, Argentina

2. Instituto de Biología Molecular y Celular de Rosario, Consejo Nacional de Investigaciones Científicas y Tecnológicas, Universidad Nacional de Rosario, 2000 Rosario, Santa Fe, Argentina

Abstract

In a joint DFT and chemometrics study applied to NMR spectra, we disclose the structure of the main decomposition products of hexamethylenetetramine at thermal conditions. The mechanism involves a protonation of HMTA followed by a ring opening and finally a Sigmatropic rearragnment [1,5-H].

Funder

Consejo Nacional de Investigaciones Científicas y Técnicas

Agencia Nacional de Promoción Científica y Tecnológica

Agencia Santafesina de Ciencia, Tecnología e Innovación

Alexander von Humboldt-Stiftung

Publisher

Royal Society of Chemistry (RSC)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/OB/D1OB01522B

Reference34 articles.