Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study
AUTOR(ES)
Silva, Francisco I. da; Sá, Égil; Matos, José M. E. de
FONTE
J. Braz. Chem. Soc.
DATA DE PUBLICAÇÃO
2020-09
RESUMO
This is a density functional theory (DFT)-based (M06) study on the polyurethane formation from 1,6-hexamethylenediisocyanate (1,6-HDI) reacting with the monoacylglycerol obtained from the babassu oil. As the lauric acid is the most abundant fatty acid in the vegetable oil, the 2-monolaurin was chosen to scrutinize the polyurethane formation. An analysis of two different mechanisms (stepwise and concerted) showed the concerted pathway as the most favorable, which involves the transference of the hydrogen in the 2-monolaurin to a nitrogen atom in the 1,6-HDI. Finally, the dimerization process takes place by coupling of urethane blocks, instead of growing the chain by adding 1,6-HDI after 2-monolaurin (or vice versa).
Documentos Relacionados
- Adhesion-preventing properties of 4% icodextrin and canola oil: a comparative experimental study
- Grape seed oil: a potential functional food?
- Production of biodiesel from babassu oil using methanol-ethanol blends
- Multiple emulsions containing amazon oil: açaí oil (Euterpe oleracea)
- Magnetic Materials Enriched with Strontium: a Study of the use as Catalysts in the Transesterification Reaction of Babassu Oil