Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020000901949 |
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). |
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Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT StudyDFTpolyurethanesbabassu oil1,6-HDIThis 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).Sociedade Brasileira de Química2020-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020000901949Journal of the Brazilian Chemical Society v.31 n.9 2020reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0103-5053.20200096info:eu-repo/semantics/openAccessSilva,Francisco I. daSá,ÉgilMatos,José M. E. deeng2020-08-17T00:00:00Zoai:scielo:S0103-50532020000901949Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2020-08-17T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study |
title |
Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study |
spellingShingle |
Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study Silva,Francisco I. da DFT polyurethanes babassu oil 1,6-HDI |
title_short |
Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study |
title_full |
Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study |
title_fullStr |
Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study |
title_full_unstemmed |
Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study |
title_sort |
Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study |
author |
Silva,Francisco I. da |
author_facet |
Silva,Francisco I. da Sá,Égil Matos,José M. E. de |
author_role |
author |
author2 |
Sá,Égil Matos,José M. E. de |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Silva,Francisco I. da Sá,Égil Matos,José M. E. de |
dc.subject.por.fl_str_mv |
DFT polyurethanes babassu oil 1,6-HDI |
topic |
DFT polyurethanes babassu oil 1,6-HDI |
description |
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). |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-09-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020000901949 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020000901949 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.21577/0103-5053.20200096 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.31 n.9 2020 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
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1750318183446740992 |