A Multi-standard Approach for GIAO 13C NMR Calculations

Autores
Sarotti, Ariel Marcelo; Pellegrinet, Silvina Carla
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The influence of the reference standard employed in the calculation of 13C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistrymethods and basis sets. After detailed analysis of the collected data, we found that methanol and benzene are excellent reference standards for computing NMR shifts of sp3- and sp-sp2-hybridized carbon atoms, respectively. This multi-standard approach (MSTD) performs better than TMS in terms of accuracy and precision and also displays much lower dependence on the level of theory employed. The use of mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) level is recommended for accurate 13C NMR chemical shift prediction at low computational cost.
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
NMR CALCULATIONS
REFERENCE STANDARD
GIAO
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:11336/134996
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A Multi-standard Approach for GIAO 13C NMR CalculationsSarotti, Ariel MarceloPellegrinet, Silvina CarlaNMR CALCULATIONSREFERENCE STANDARDGIAOMULTI-STANDARD APPROACHhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The influence of the reference standard employed in the calculation of 13C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistrymethods and basis sets. After detailed analysis of the collected data, we found that methanol and benzene are excellent reference standards for computing NMR shifts of sp3- and sp-sp2-hybridized carbon atoms, respectively. This multi-standard approach (MSTD) performs better than TMS in terms of accuracy and precision and also displays much lower dependence on the level of theory employed. The use of mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) level is recommended for accurate 13C NMR chemical shift prediction at low computational cost.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 Society2009-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/134996Sarotti, Ariel Marcelo; Pellegrinet, Silvina Carla; A Multi-standard Approach for GIAO 13C NMR Calculations; American Chemical Society; Journal of Organic Chemistry; 74; 19; 12-2009; 7254-72600022-3263CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jo901234hinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jo901234hinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:57:50Zoai:ri.conicet.gov.ar:11336/134996instacron: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:34982025-10-15 14:57:50.864CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A Multi-standard Approach for GIAO 13C NMR Calculations
title A Multi-standard Approach for GIAO 13C NMR Calculations
spellingShingle A Multi-standard Approach for GIAO 13C NMR Calculations
Sarotti, Ariel Marcelo
NMR CALCULATIONS
REFERENCE STANDARD
GIAO
MULTI-STANDARD APPROACH
title_short A Multi-standard Approach for GIAO 13C NMR Calculations
title_full A Multi-standard Approach for GIAO 13C NMR Calculations
title_fullStr A Multi-standard Approach for GIAO 13C NMR Calculations
title_full_unstemmed A Multi-standard Approach for GIAO 13C NMR Calculations
title_sort A Multi-standard Approach for GIAO 13C NMR Calculations
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 NMR CALCULATIONS
REFERENCE STANDARD
GIAO
MULTI-STANDARD APPROACH
topic NMR CALCULATIONS
REFERENCE STANDARD
GIAO
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 The influence of the reference standard employed in the calculation of 13C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistrymethods and basis sets. After detailed analysis of the collected data, we found that methanol and benzene are excellent reference standards for computing NMR shifts of sp3- and sp-sp2-hybridized carbon atoms, respectively. This multi-standard approach (MSTD) performs better than TMS in terms of accuracy and precision and also displays much lower dependence on the level of theory employed. The use of mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) level is recommended for accurate 13C NMR chemical shift prediction at low computational cost.
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 The influence of the reference standard employed in the calculation of 13C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistrymethods and basis sets. After detailed analysis of the collected data, we found that methanol and benzene are excellent reference standards for computing NMR shifts of sp3- and sp-sp2-hybridized carbon atoms, respectively. This multi-standard approach (MSTD) performs better than TMS in terms of accuracy and precision and also displays much lower dependence on the level of theory employed. The use of mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) level is recommended for accurate 13C NMR chemical shift prediction at low computational cost.
publishDate 2009
dc.date.none.fl_str_mv 2009-12
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/11336/134996
Sarotti, Ariel Marcelo; Pellegrinet, Silvina Carla; A Multi-standard Approach for GIAO 13C NMR Calculations; American Chemical Society; Journal of Organic Chemistry; 74; 19; 12-2009; 7254-7260
0022-3263
CONICET Digital
CONICET
url http://hdl.handle.net/11336/134996
identifier_str_mv Sarotti, Ariel Marcelo; Pellegrinet, Silvina Carla; A Multi-standard Approach for GIAO 13C NMR Calculations; American Chemical Society; Journal of Organic Chemistry; 74; 19; 12-2009; 7254-7260
0022-3263
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jo901234h
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jo901234h
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 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 13.22299

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