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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/134996
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:01:46Zoai: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:34982025-09-29 10:01:47.197CONICET 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/ |
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American Chemical Society |
publisher.none.fl_str_mv |
American Chemical Society |
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CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
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dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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13.070432 |