Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations

Autores
Pacioni, Natalia Lorena; Pierini, Adriana Beatriz; Veglia, Alicia Viviana
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Detailed insights regarding the inclusion process between β-cyclodextrin and the N-methylcarbamates insecticides like Bendiocarb, Carbaryl, Carbofuran and Promecarb, are proposed in bases of experimental and computational methods. The results from Fourier transform infrared spectroscopy, differential scanning calorimetry, induced circular dichroism and molecular dynamics indicate that only in the case of Promecarb the interaction with the macrocycle is produced by the alkyl rest of the molecule. In all other cases the aromatic moiety is the part of the insecticide that is partially included in the cavity of β-cyclodextrin.
Fil: Pacioni, Natalia Lorena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Pierini, Adriana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Veglia, Alicia Viviana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
Inclusion Complex
Cyclodextrin
N-Methylcarbamates
Insecticides
Complex Structure
Inclusion Orientation
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/25841
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulationsPacioni, Natalia LorenaPierini, Adriana BeatrizVeglia, Alicia VivianaInclusion ComplexCyclodextrinN-MethylcarbamatesInsecticidesComplex StructureInclusion Orientationhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Detailed insights regarding the inclusion process between β-cyclodextrin and the N-methylcarbamates insecticides like Bendiocarb, Carbaryl, Carbofuran and Promecarb, are proposed in bases of experimental and computational methods. The results from Fourier transform infrared spectroscopy, differential scanning calorimetry, induced circular dichroism and molecular dynamics indicate that only in the case of Promecarb the interaction with the macrocycle is produced by the alkyl rest of the molecule. In all other cases the aromatic moiety is the part of the insecticide that is partially included in the cavity of β-cyclodextrin.Fil: Pacioni, Natalia Lorena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Pierini, Adriana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Veglia, Alicia Viviana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaElsevier2012-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/25841Pacioni, Natalia Lorena; Pierini, Adriana Beatriz; Veglia, Alicia Viviana; Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 103; 11-2012; 319-3240584-8539CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2012.11.004info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142512010967info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:02:52Zoai:ri.conicet.gov.ar:11336/25841instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:02:53.347CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations
title Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations
spellingShingle Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations
Pacioni, Natalia Lorena
Inclusion Complex
Cyclodextrin
N-Methylcarbamates
Insecticides
Complex Structure
Inclusion Orientation
title_short Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations
title_full Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations
title_fullStr Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations
title_full_unstemmed Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations
title_sort Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations
dc.creator.none.fl_str_mv Pacioni, Natalia Lorena
Pierini, Adriana Beatriz
Veglia, Alicia Viviana
author Pacioni, Natalia Lorena
author_facet Pacioni, Natalia Lorena
Pierini, Adriana Beatriz
Veglia, Alicia Viviana
author_role author
author2 Pierini, Adriana Beatriz
Veglia, Alicia Viviana
author2_role author
author
dc.subject.none.fl_str_mv Inclusion Complex
Cyclodextrin
N-Methylcarbamates
Insecticides
Complex Structure
Inclusion Orientation
topic Inclusion Complex
Cyclodextrin
N-Methylcarbamates
Insecticides
Complex Structure
Inclusion Orientation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Detailed insights regarding the inclusion process between β-cyclodextrin and the N-methylcarbamates insecticides like Bendiocarb, Carbaryl, Carbofuran and Promecarb, are proposed in bases of experimental and computational methods. The results from Fourier transform infrared spectroscopy, differential scanning calorimetry, induced circular dichroism and molecular dynamics indicate that only in the case of Promecarb the interaction with the macrocycle is produced by the alkyl rest of the molecule. In all other cases the aromatic moiety is the part of the insecticide that is partially included in the cavity of β-cyclodextrin.
Fil: Pacioni, Natalia Lorena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Pierini, Adriana Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Veglia, Alicia Viviana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description Detailed insights regarding the inclusion process between β-cyclodextrin and the N-methylcarbamates insecticides like Bendiocarb, Carbaryl, Carbofuran and Promecarb, are proposed in bases of experimental and computational methods. The results from Fourier transform infrared spectroscopy, differential scanning calorimetry, induced circular dichroism and molecular dynamics indicate that only in the case of Promecarb the interaction with the macrocycle is produced by the alkyl rest of the molecule. In all other cases the aromatic moiety is the part of the insecticide that is partially included in the cavity of β-cyclodextrin.
publishDate 2012
dc.date.none.fl_str_mv 2012-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/25841
Pacioni, Natalia Lorena; Pierini, Adriana Beatriz; Veglia, Alicia Viviana; Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 103; 11-2012; 319-324
0584-8539
CONICET Digital
CONICET
url http://hdl.handle.net/11336/25841
identifier_str_mv Pacioni, Natalia Lorena; Pierini, Adriana Beatriz; Veglia, Alicia Viviana; Structural characterization of N-methylcarbamate: β-Cyclodextrin complexes by experimental methods and molecular dynamics simulations; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 103; 11-2012; 319-324
0584-8539
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2012.11.004
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142512010967
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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