Synthesis of anticonvulsant sulfamides: theoretical study of the related mechanism

Autores
Gavernet, Luciana; Saraví Cisneros, Hebe; Bruno Blanch, Luis Enrique; Estiú, Guillermina
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A theoretical study of the mechanisms associated with the synthesis of anticonvulsant symmetric N,N’-substituted sulfamides is presented. Two possible synthetic routes are compared, which mainly differ in the use of pyridine as a nucleophilic agent in the reaction mechanism. Geometry optimization techniques and transition-state detection at the B3LYP/6-31G** level, modeling the solvent by means of an isodensity polarizable continuum approach, allow the most suitable method for the experimental process to be discerned.
Facultad de Ciencias Exactas
Materia
Química
Anticonvulsant sulfamides
Density functional calculations
Reaction mechanisms
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/143704
Acceder
id SEDICI_81673189934471c922b921816fe91442
oai_identifier_str oai:sedici.unlp.edu.ar:10915/143704
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Synthesis of anticonvulsant sulfamides: theoretical study of the related mechanismGavernet, LucianaSaraví Cisneros, HebeBruno Blanch, Luis EnriqueEstiú, GuillerminaQuímicaAnticonvulsant sulfamidesDensity functional calculationsReaction mechanismsA theoretical study of the mechanisms associated with the synthesis of anticonvulsant symmetric N,N’-substituted sulfamides is presented. Two possible synthetic routes are compared, which mainly differ in the use of pyridine as a nucleophilic agent in the reaction mechanism. Geometry optimization techniques and transition-state detection at the B3LYP/6-31G** level, modeling the solvent by means of an isodensity polarizable continuum approach, allow the most suitable method for the experimental process to be discerned.Facultad de Ciencias Exactas2003-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf434-440http://sedici.unlp.edu.ar/handle/10915/143704enginfo:eu-repo/semantics/altIdentifier/issn/1432-881Xinfo:eu-repo/semantics/altIdentifier/issn/1432-2234info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-003-0499-2info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-17T10:15:00Zoai:sedici.unlp.edu.ar:10915/143704Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-17 10:15:00.669SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Synthesis of anticonvulsant sulfamides: theoretical study of the related mechanism
title Synthesis of anticonvulsant sulfamides: theoretical study of the related mechanism
spellingShingle Synthesis of anticonvulsant sulfamides: theoretical study of the related mechanism
Gavernet, Luciana
Química
Anticonvulsant sulfamides
Density functional calculations
Reaction mechanisms
title_short Synthesis of anticonvulsant sulfamides: theoretical study of the related mechanism
title_full Synthesis of anticonvulsant sulfamides: theoretical study of the related mechanism
title_fullStr Synthesis of anticonvulsant sulfamides: theoretical study of the related mechanism
title_full_unstemmed Synthesis of anticonvulsant sulfamides: theoretical study of the related mechanism
title_sort Synthesis of anticonvulsant sulfamides: theoretical study of the related mechanism
dc.creator.none.fl_str_mv Gavernet, Luciana
Saraví Cisneros, Hebe
Bruno Blanch, Luis Enrique
Estiú, Guillermina
author Gavernet, Luciana
author_facet Gavernet, Luciana
Saraví Cisneros, Hebe
Bruno Blanch, Luis Enrique
Estiú, Guillermina
author_role author
author2 Saraví Cisneros, Hebe
Bruno Blanch, Luis Enrique
Estiú, Guillermina
author2_role author
author
author
dc.subject.none.fl_str_mv Química
Anticonvulsant sulfamides
Density functional calculations
Reaction mechanisms
topic Química
Anticonvulsant sulfamides
Density functional calculations
Reaction mechanisms
dc.description.none.fl_txt_mv A theoretical study of the mechanisms associated with the synthesis of anticonvulsant symmetric N,N’-substituted sulfamides is presented. Two possible synthetic routes are compared, which mainly differ in the use of pyridine as a nucleophilic agent in the reaction mechanism. Geometry optimization techniques and transition-state detection at the B3LYP/6-31G** level, modeling the solvent by means of an isodensity polarizable continuum approach, allow the most suitable method for the experimental process to be discerned.
Facultad de Ciencias Exactas
description A theoretical study of the mechanisms associated with the synthesis of anticonvulsant symmetric N,N’-substituted sulfamides is presented. Two possible synthetic routes are compared, which mainly differ in the use of pyridine as a nucleophilic agent in the reaction mechanism. Geometry optimization techniques and transition-state detection at the B3LYP/6-31G** level, modeling the solvent by means of an isodensity polarizable continuum approach, allow the most suitable method for the experimental process to be discerned.
publishDate 2003
dc.date.none.fl_str_mv 2003-12-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/143704
url http://sedici.unlp.edu.ar/handle/10915/143704
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1432-881X
info:eu-repo/semantics/altIdentifier/issn/1432-2234
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00214-003-0499-2
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
434-440
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
_version_ 1843532791359209472
score 13.001348

Publicaciones similares