An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study

Autores
Torday, László L.; Penke, Botond; Zamarbide, Graciela Nidia; Enriz, Ricardo Daniel; Papp, Julius Gy
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ab initio conformational analysis has been carried out on 3-mercapto-propanamide, (R)- and (S)-2-methyl-3-mercaptopropanamide as well as their S-deprotonated conjugate basis. They were carried out at the HF/3-21G level of theory. The topology of the conformational potential energy surfaces and hypersurfaces have been analysed.
Fil: Torday, László L.. Albert Szent-Györgyi Medical University; Hungría
Fil: Penke, Botond. Albert Szent-Györgyi Medical University; Hungría
Fil: Zamarbide, Graciela Nidia. Universidad Nacional de San Luis; Argentina
Fil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
Fil: Papp, Julius Gy. Albert Szent-Györgyi Medical University; Hungría
Materia
(R)- AND (S)-2-METHYL-3-MERCAPTO-PROPANAMIDE
3-MERCAPTO-PROPANAMIDE
S-DEPROTONATED CONJUGATE BASIS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/134970
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/134970
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio studyTorday, László L.Penke, BotondZamarbide, Graciela NidiaEnriz, Ricardo DanielPapp, Julius Gy(R)- AND (S)-2-METHYL-3-MERCAPTO-PROPANAMIDE3-MERCAPTO-PROPANAMIDES-DEPROTONATED CONJUGATE BASIShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Ab initio conformational analysis has been carried out on 3-mercapto-propanamide, (R)- and (S)-2-methyl-3-mercaptopropanamide as well as their S-deprotonated conjugate basis. They were carried out at the HF/3-21G level of theory. The topology of the conformational potential energy surfaces and hypersurfaces have been analysed.Fil: Torday, László L.. Albert Szent-Györgyi Medical University; HungríaFil: Penke, Botond. Albert Szent-Györgyi Medical University; HungríaFil: Zamarbide, Graciela Nidia. Universidad Nacional de San Luis; ArgentinaFil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; ArgentinaFil: Papp, Julius Gy. Albert Szent-Györgyi Medical University; HungríaElsevier Science2000-08-25info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/134970Torday, László L.; Penke, Botond; Zamarbide, Graciela Nidia; Enriz, Ricardo Daniel; Papp, Julius Gy; An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study; Elsevier Science; Journal of Molecular Structure Theochem; 528; 1-3; 25-8-2000; 307-3170166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128000003171info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(00)00317-1info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:06:51Zoai:ri.conicet.gov.ar:11336/134970instacron: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 10:06:52.234CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study
title An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study
spellingShingle An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study
Torday, László L.
(R)- AND (S)-2-METHYL-3-MERCAPTO-PROPANAMIDE
3-MERCAPTO-PROPANAMIDE
S-DEPROTONATED CONJUGATE BASIS
title_short An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study
title_full An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study
title_fullStr An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study
title_full_unstemmed An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study
title_sort An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study
dc.creator.none.fl_str_mv Torday, László L.
Penke, Botond
Zamarbide, Graciela Nidia
Enriz, Ricardo Daniel
Papp, Julius Gy
author Torday, László L.
author_facet Torday, László L.
Penke, Botond
Zamarbide, Graciela Nidia
Enriz, Ricardo Daniel
Papp, Julius Gy
author_role author
author2 Penke, Botond
Zamarbide, Graciela Nidia
Enriz, Ricardo Daniel
Papp, Julius Gy
author2_role author
author
author
author
dc.subject.none.fl_str_mv (R)- AND (S)-2-METHYL-3-MERCAPTO-PROPANAMIDE
3-MERCAPTO-PROPANAMIDE
S-DEPROTONATED CONJUGATE BASIS
topic (R)- AND (S)-2-METHYL-3-MERCAPTO-PROPANAMIDE
3-MERCAPTO-PROPANAMIDE
S-DEPROTONATED CONJUGATE BASIS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Ab initio conformational analysis has been carried out on 3-mercapto-propanamide, (R)- and (S)-2-methyl-3-mercaptopropanamide as well as their S-deprotonated conjugate basis. They were carried out at the HF/3-21G level of theory. The topology of the conformational potential energy surfaces and hypersurfaces have been analysed.
Fil: Torday, László L.. Albert Szent-Györgyi Medical University; Hungría
Fil: Penke, Botond. Albert Szent-Györgyi Medical University; Hungría
Fil: Zamarbide, Graciela Nidia. Universidad Nacional de San Luis; Argentina
Fil: Enriz, Ricardo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis. Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis; Argentina
Fil: Papp, Julius Gy. Albert Szent-Györgyi Medical University; Hungría
description Ab initio conformational analysis has been carried out on 3-mercapto-propanamide, (R)- and (S)-2-methyl-3-mercaptopropanamide as well as their S-deprotonated conjugate basis. They were carried out at the HF/3-21G level of theory. The topology of the conformational potential energy surfaces and hypersurfaces have been analysed.
publishDate 2000
dc.date.none.fl_str_mv 2000-08-25
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/11336/134970
Torday, László L.; Penke, Botond; Zamarbide, Graciela Nidia; Enriz, Ricardo Daniel; Papp, Julius Gy; An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study; Elsevier Science; Journal of Molecular Structure Theochem; 528; 1-3; 25-8-2000; 307-317
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/134970
identifier_str_mv Torday, László L.; Penke, Botond; Zamarbide, Graciela Nidia; Enriz, Ricardo Daniel; Papp, Julius Gy; An exploratory conformational analysis of 3-mercapto-propanamide and 2-methyl-3-mercapto-propanamide as well as their S-deprotonated conjugate basis: An ab initio study; Elsevier Science; Journal of Molecular Structure Theochem; 528; 1-3; 25-8-2000; 307-317
0166-1280
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0166128000003171
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(00)00317-1
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 13.070432

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