Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)

Detalhes bibliográficos
Autor(a) principal: Rangel-Vazquez,Norma-Aurea
Data de Publicação: 2014
Outros Autores: Sánchez-López,Carlos, Felix,Francisco Rodríguez
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Polímeros (São Carlos. Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-14282014000400008
Resumo: The polyurethane (PU)/polyaniline (PANI) IPN, at three composition ratios (95/05, 75/25, 60/40), were analyzed, after the action of the urease enzyme, by means of the Hyperchem 8v software. Theoretical analysis of Gibbs free energy, FTIR, and 13C-NMR were done. The generation of functional groups due to hydrolysis was analyzed by FTIR. The 13C-NMR spectra of the three ratios showed a superposition of the individual spectra of PU and PANI and an appreciable decrease of the signals due to the action of the urease enzyme. The orbits showed that the electron density of the HOMO (Highest Occupied Molecular Orbital) is predominantly localized on the C-C bond, indicating that the binding of PU/PANI with the urease enzyme contains a vacant d-orbital. It is concluded that the adsorption of the urease enzyme increases the degree of hydrolysis of the IPN.
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spelling Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)PUPANIHyperchem 8vThe polyurethane (PU)/polyaniline (PANI) IPN, at three composition ratios (95/05, 75/25, 60/40), were analyzed, after the action of the urease enzyme, by means of the Hyperchem 8v software. Theoretical analysis of Gibbs free energy, FTIR, and 13C-NMR were done. The generation of functional groups due to hydrolysis was analyzed by FTIR. The 13C-NMR spectra of the three ratios showed a superposition of the individual spectra of PU and PANI and an appreciable decrease of the signals due to the action of the urease enzyme. The orbits showed that the electron density of the HOMO (Highest Occupied Molecular Orbital) is predominantly localized on the C-C bond, indicating that the binding of PU/PANI with the urease enzyme contains a vacant d-orbital. It is concluded that the adsorption of the urease enzyme increases the degree of hydrolysis of the IPN.Associação Brasileira de Polímeros2014-08-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-14282014000400008Polímeros v.24 n.4 2014reponame:Polímeros (São Carlos. Online)instname:Associação Brasileira de Polímeros (ABPol)instacron:ABPO10.1590/0104-1428.1496info:eu-repo/semantics/openAccessRangel-Vazquez,Norma-AureaSánchez-López,CarlosFelix,Francisco Rodríguezeng2014-09-10T00:00:00Zoai:scielo:S0104-14282014000400008Revistahttp://www.scielo.br/pohttps://old.scielo.br/oai/scielo-oai.php||revista@abpol.org.br1678-51690104-1428opendoar:2014-09-10T00:00Polímeros (São Carlos. Online) - Associação Brasileira de Polímeros (ABPol)false
dc.title.none.fl_str_mv Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)
title Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)
spellingShingle Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)
Rangel-Vazquez,Norma-Aurea
PU
PANI
Hyperchem 8v
title_short Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)
title_full Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)
title_fullStr Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)
title_full_unstemmed Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)
title_sort Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)
author Rangel-Vazquez,Norma-Aurea
author_facet Rangel-Vazquez,Norma-Aurea
Sánchez-López,Carlos
Felix,Francisco Rodríguez
author_role author
author2 Sánchez-López,Carlos
Felix,Francisco Rodríguez
author2_role author
author
dc.contributor.author.fl_str_mv Rangel-Vazquez,Norma-Aurea
Sánchez-López,Carlos
Felix,Francisco Rodríguez
dc.subject.por.fl_str_mv PU
PANI
Hyperchem 8v
topic PU
PANI
Hyperchem 8v
description The polyurethane (PU)/polyaniline (PANI) IPN, at three composition ratios (95/05, 75/25, 60/40), were analyzed, after the action of the urease enzyme, by means of the Hyperchem 8v software. Theoretical analysis of Gibbs free energy, FTIR, and 13C-NMR were done. The generation of functional groups due to hydrolysis was analyzed by FTIR. The 13C-NMR spectra of the three ratios showed a superposition of the individual spectra of PU and PANI and an appreciable decrease of the signals due to the action of the urease enzyme. The orbits showed that the electron density of the HOMO (Highest Occupied Molecular Orbital) is predominantly localized on the C-C bond, indicating that the binding of PU/PANI with the urease enzyme contains a vacant d-orbital. It is concluded that the adsorption of the urease enzyme increases the degree of hydrolysis of the IPN.
publishDate 2014
dc.date.none.fl_str_mv 2014-08-01
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=S0104-14282014000400008
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-14282014000400008
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/0104-1428.1496
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 Associação Brasileira de Polímeros
publisher.none.fl_str_mv Associação Brasileira de Polímeros
dc.source.none.fl_str_mv Polímeros v.24 n.4 2014
reponame:Polímeros (São Carlos. Online)
instname:Associação Brasileira de Polímeros (ABPol)
instacron:ABPO
instname_str Associação Brasileira de Polímeros (ABPol)
instacron_str ABPO
institution ABPO
reponame_str Polímeros (São Carlos. Online)
collection Polímeros (São Carlos. Online)
repository.name.fl_str_mv Polímeros (São Carlos. Online) - Associação Brasileira de Polímeros (ABPol)
repository.mail.fl_str_mv ||revista@abpol.org.br
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