Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone

Autores
Sarotti, Ariel Marcelo
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A computational study was conducted to gain insight into the pyrolytic deformylations of levoglucose-none and isolevoglucosenone. Present B3LYP/6-31G* and CBS QB3 calculations provide valuable evidence to rule out the formation of isolevoglucosenone during the pyrolytic degradation of cellulosic materials. This, along with the supplementary data herein presented and with other recent reports, suggest that levoglucosenone should not be formed directly from levoglucosan (as proposed in numerous reports), but rather from another intermediate, such as 1,4:3,6-dianhydro-a- D -glucopyranose.
Fil: Sarotti, Ariel Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina
Materia
Levoglucosenone
Isolevoglucosenone
Pyrolytic Deformylation
3-Oxidopyrylium
Dft
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:11336/6002
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/6002
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenoneSarotti, Ariel MarceloLevoglucosenoneIsolevoglucosenonePyrolytic Deformylation3-OxidopyryliumDfthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A computational study was conducted to gain insight into the pyrolytic deformylations of levoglucose-none and isolevoglucosenone. Present B3LYP/6-31G* and CBS QB3 calculations provide valuable evidence to rule out the formation of isolevoglucosenone during the pyrolytic degradation of cellulosic materials. This, along with the supplementary data herein presented and with other recent reports, suggest that levoglucosenone should not be formed directly from levoglucosan (as proposed in numerous reports), but rather from another intermediate, such as 1,4:3,6-dianhydro-a- D -glucopyranose.Fil: Sarotti, Ariel Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; ArgentinaElsevier2014-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6002Sarotti, Ariel Marcelo; Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone; Elsevier; Carbohydrate Research; 390; 4-2014; 76-800008-6215enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0008621514001219info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1016/j.carres.2014.03.017info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:34:52Zoai:ri.conicet.gov.ar:11336/6002instacron: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:34982025-09-29 09:34:52.746CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone
title Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone
spellingShingle Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone
Sarotti, Ariel Marcelo
Levoglucosenone
Isolevoglucosenone
Pyrolytic Deformylation
3-Oxidopyrylium
Dft
title_short Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone
title_full Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone
title_fullStr Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone
title_full_unstemmed Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone
title_sort Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone
dc.creator.none.fl_str_mv Sarotti, Ariel Marcelo
author Sarotti, Ariel Marcelo
author_facet Sarotti, Ariel Marcelo
author_role author
dc.subject.none.fl_str_mv Levoglucosenone
Isolevoglucosenone
Pyrolytic Deformylation
3-Oxidopyrylium
Dft
topic Levoglucosenone
Isolevoglucosenone
Pyrolytic Deformylation
3-Oxidopyrylium
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A computational study was conducted to gain insight into the pyrolytic deformylations of levoglucose-none and isolevoglucosenone. Present B3LYP/6-31G* and CBS QB3 calculations provide valuable evidence to rule out the formation of isolevoglucosenone during the pyrolytic degradation of cellulosic materials. This, along with the supplementary data herein presented and with other recent reports, suggest that levoglucosenone should not be formed directly from levoglucosan (as proposed in numerous reports), but rather from another intermediate, such as 1,4:3,6-dianhydro-a- D -glucopyranose.
Fil: Sarotti, Ariel Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Química Rosario; Argentina
description A computational study was conducted to gain insight into the pyrolytic deformylations of levoglucose-none and isolevoglucosenone. Present B3LYP/6-31G* and CBS QB3 calculations provide valuable evidence to rule out the formation of isolevoglucosenone during the pyrolytic degradation of cellulosic materials. This, along with the supplementary data herein presented and with other recent reports, suggest that levoglucosenone should not be formed directly from levoglucosan (as proposed in numerous reports), but rather from another intermediate, such as 1,4:3,6-dianhydro-a- D -glucopyranose.
publishDate 2014
dc.date.none.fl_str_mv 2014-04
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/11336/6002
Sarotti, Ariel Marcelo; Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone; Elsevier; Carbohydrate Research; 390; 4-2014; 76-80
0008-6215
url http://hdl.handle.net/11336/6002
identifier_str_mv Sarotti, Ariel Marcelo; Theoretical insight into the pyrolytic deformylation of levoglucosenone and isolevoglucosenone; Elsevier; Carbohydrate Research; 390; 4-2014; 76-80
0008-6215
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0008621514001219
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.carres.2014.03.017
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
_version_ 1844613081548718080
score 13.070432

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