Application of the multi-standard methodology for calculating 1H NMR chemical shifts

Autores
Sarotti, Ariel Marcelo; Pellegrinet, Silvina Carla
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 organic compounds at 72 di fferent levels of theory using the multi-standard approach (MSTD) previously developed for 13C NMR. This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict 1H NMR chemical shifts efficiently at different levels of theory.
Fil: Sarotti, Ariel Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
Fil: Pellegrinet, Silvina Carla. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
Materia
COMPUTATIONAL CHEMISTRY
GIAO
1H NMR CALCULATIONS
MULTI-STANDARD APPROACH
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:11336/108051
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/108051
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Application of the multi-standard methodology for calculating 1H NMR chemical shiftsSarotti, Ariel MarceloPellegrinet, Silvina CarlaCOMPUTATIONAL CHEMISTRYGIAO1H NMR CALCULATIONSMULTI-STANDARD APPROACHhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 organic compounds at 72 di fferent levels of theory using the multi-standard approach (MSTD) previously developed for 13C NMR. This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict 1H NMR chemical shifts efficiently at different levels of theory.Fil: Sarotti, Ariel Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; ArgentinaFil: Pellegrinet, Silvina Carla. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; ArgentinaAmerican Chemical Society2012-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/108051Sarotti, Ariel Marcelo; Pellegrinet, Silvina Carla; Application of the multi-standard methodology for calculating 1H NMR chemical shifts; American Chemical Society; Journal of Organic Chemistry; 77; 14; 7-2012; 6059-60650022-32631520-6904CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jo3008447info:eu-repo/semantics/altIdentifier/doi/10.1021/jo3008447info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:36:39Zoai:ri.conicet.gov.ar:11336/108051instacron: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 09:36:39.76CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Application of the multi-standard methodology for calculating 1H NMR chemical shifts
title Application of the multi-standard methodology for calculating 1H NMR chemical shifts
spellingShingle Application of the multi-standard methodology for calculating 1H NMR chemical shifts
Sarotti, Ariel Marcelo
COMPUTATIONAL CHEMISTRY
GIAO
1H NMR CALCULATIONS
MULTI-STANDARD APPROACH
title_short Application of the multi-standard methodology for calculating 1H NMR chemical shifts
title_full Application of the multi-standard methodology for calculating 1H NMR chemical shifts
title_fullStr Application of the multi-standard methodology for calculating 1H NMR chemical shifts
title_full_unstemmed Application of the multi-standard methodology for calculating 1H NMR chemical shifts
title_sort Application of the multi-standard methodology for calculating 1H NMR chemical shifts
dc.creator.none.fl_str_mv Sarotti, Ariel Marcelo
Pellegrinet, Silvina Carla
author Sarotti, Ariel Marcelo
author_facet Sarotti, Ariel Marcelo
Pellegrinet, Silvina Carla
author_role author
author2 Pellegrinet, Silvina Carla
author2_role author
dc.subject.none.fl_str_mv COMPUTATIONAL CHEMISTRY
GIAO
1H NMR CALCULATIONS
MULTI-STANDARD APPROACH
topic COMPUTATIONAL CHEMISTRY
GIAO
1H NMR CALCULATIONS
MULTI-STANDARD APPROACH
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 organic compounds at 72 di fferent levels of theory using the multi-standard approach (MSTD) previously developed for 13C NMR. This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict 1H NMR chemical shifts efficiently at different levels of theory.
Fil: Sarotti, Ariel Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
Fil: Pellegrinet, Silvina Carla. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina
description Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 organic compounds at 72 di fferent levels of theory using the multi-standard approach (MSTD) previously developed for 13C NMR. This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict 1H NMR chemical shifts efficiently at different levels of theory.
publishDate 2012
dc.date.none.fl_str_mv 2012-07
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/11336/108051
Sarotti, Ariel Marcelo; Pellegrinet, Silvina Carla; Application of the multi-standard methodology for calculating 1H NMR chemical shifts; American Chemical Society; Journal of Organic Chemistry; 77; 14; 7-2012; 6059-6065
0022-3263
1520-6904
CONICET Digital
CONICET
url http://hdl.handle.net/11336/108051
identifier_str_mv Sarotti, Ariel Marcelo; Pellegrinet, Silvina Carla; Application of the multi-standard methodology for calculating 1H NMR chemical shifts; American Chemical Society; Journal of Organic Chemistry; 77; 14; 7-2012; 6059-6065
0022-3263
1520-6904
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://pubs.acs.org/doi/abs/10.1021/jo3008447
info:eu-repo/semantics/altIdentifier/doi/10.1021/jo3008447
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
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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