Structural characterization of the decomposition product of hexamethylenetetramine (HMTA). A combined theoretical and spectroscopic study

RODOLFO M. RASIA; TEODORO S. KAUFMAN; NICOLÁS GRIMBLAT; SEBASTIÁN O. SIMONETTI; ARIEL M. SAROTTI

Basel

Conferencia; The 24th International Electronic Conference on Synthetic Organic Chemistry; 2020

In a joint DFT and spectroscopic study, we were able to elucidate the decompositionproducts of Hexamethylenetetramine (HMTA) under the conditions commonly employed for theDuff formylation (high temperature in acidic media). The combination of these techniques allowedus to unravel the structures of near-identical intermediates of the reaction. The results of this workwill increase even further the fields where this amine plays an important role.