Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)

Autores
San Fabián, J.; García de la Vega, J. M.; Suardíaz, R.; Fernandez Oliva, M.; Pérez, C.; Crespo Otero, R.; Contreras, Ruben Horacio
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Optimized shifting and/or scaling factors for calculating one-bond carbon–hydrogen spin–spin coupling constants have been determined for 35 combinations of representative functionals (PBE, B3LYP, B3P86, B97-2 and M06-L) and basis sets (TZVP, HIIIsu3, EPR-III, aug-cc-pVTZ-J, ccJ-pVDZ, ccJ-pVTZ, ccJ-pVQZ, pcJ-2 and pcJ-3) using 68 organic molecular systems with 88 1JCH couplings including different types of hybridized carbon atoms. Density functional theory assessment for the determination of 1JCH coupling constants is examined, comparing the computed and experimental values. The use of shifting constants for obtaining the calculated coupling improves substantially the results, and most models become qualitatively similar. Thus, for the whole set of couplings and for all approaches excluding those using the M06 functional, the root-mean-square deviations lie between 4.7 and 16.4 Hz and are reduced to 4–6.5 Hz when shifting constants are considered. Alternatively, when a specific rovibrational contribution of 5 Hz is subtracted from the experimental values, good results are obtained with PBE, B3P86 and B97-2 functionals in combination with HIII-su3, aug-cc-pVTZ-J and pcJ-2 basis sets.
Fil: San Fabián, J.. Universidad Autónoma de Madrid; España
Fil: García de la Vega, J. M.. Universidad Autónoma de Madrid; España
Fil: Suardíaz, R.. Universitat Autònoma de Barcelona; España
Fil: Fernandez Oliva, M.. Universidad de La Habana; Cuba
Fil: Pérez, C.. Universidad de La Habana; Cuba
Fil: Crespo Otero, R.. Max Planck Institut für Kohlenforschung; Alemania
Fil: Contreras, Ruben Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Materia
BASIS SETS
COUPLING CONSTANTS
DENSITY FUNCTIONAL
NMR SPECTROSCOPY
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:11336/2514
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/2514
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)San Fabián, J.García de la Vega, J. M.Suardíaz, R.Fernandez Oliva, M.Pérez, C.Crespo Otero, R.Contreras, Ruben HoracioBASIS SETSCOUPLING CONSTANTSDENSITY FUNCTIONALNMR SPECTROSCOPYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Optimized shifting and/or scaling factors for calculating one-bond carbon–hydrogen spin–spin coupling constants have been determined for 35 combinations of representative functionals (PBE, B3LYP, B3P86, B97-2 and M06-L) and basis sets (TZVP, HIIIsu3, EPR-III, aug-cc-pVTZ-J, ccJ-pVDZ, ccJ-pVTZ, ccJ-pVQZ, pcJ-2 and pcJ-3) using 68 organic molecular systems with 88 1JCH couplings including different types of hybridized carbon atoms. Density functional theory assessment for the determination of 1JCH coupling constants is examined, comparing the computed and experimental values. The use of shifting constants for obtaining the calculated coupling improves substantially the results, and most models become qualitatively similar. Thus, for the whole set of couplings and for all approaches excluding those using the M06 functional, the root-mean-square deviations lie between 4.7 and 16.4 Hz and are reduced to 4–6.5 Hz when shifting constants are considered. Alternatively, when a specific rovibrational contribution of 5 Hz is subtracted from the experimental values, good results are obtained with PBE, B3P86 and B97-2 functionals in combination with HIII-su3, aug-cc-pVTZ-J and pcJ-2 basis sets.Fil: San Fabián, J.. Universidad Autónoma de Madrid; EspañaFil: García de la Vega, J. M.. Universidad Autónoma de Madrid; EspañaFil: Suardíaz, R.. Universitat Autònoma de Barcelona; EspañaFil: Fernandez Oliva, M.. Universidad de La Habana; CubaFil: Pérez, C.. Universidad de La Habana; CubaFil: Crespo Otero, R.. Max Planck Institut für Kohlenforschung; AlemaniaFil: Contreras, Ruben Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaJohn Wiley & Sons Ltd2013-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2514San Fabián, J.; García de la Vega, J. M.; Suardíaz, R.; Fernandez Oliva, M.; Pérez, C.; et al.; Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH); John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 51; 12; 12-2013; 775-7870749-1581enginfo:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mrc.4014/abstractinfo:eu-repo/semantics/altIdentifier/doi/DOI:10.1002/mrc.4014info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:30:06Zoai:ri.conicet.gov.ar:11336/2514instacron: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 15:30:06.527CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)
title Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)
spellingShingle Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)
San Fabián, J.
BASIS SETS
COUPLING CONSTANTS
DENSITY FUNCTIONAL
NMR SPECTROSCOPY
title_short Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)
title_full Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)
title_fullStr Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)
title_full_unstemmed Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)
title_sort Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)
dc.creator.none.fl_str_mv San Fabián, J.
García de la Vega, J. M.
Suardíaz, R.
Fernandez Oliva, M.
Pérez, C.
Crespo Otero, R.
Contreras, Ruben Horacio
author San Fabián, J.
author_facet San Fabián, J.
García de la Vega, J. M.
Suardíaz, R.
Fernandez Oliva, M.
Pérez, C.
Crespo Otero, R.
Contreras, Ruben Horacio
author_role author
author2 García de la Vega, J. M.
Suardíaz, R.
Fernandez Oliva, M.
Pérez, C.
Crespo Otero, R.
Contreras, Ruben Horacio
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv BASIS SETS
COUPLING CONSTANTS
DENSITY FUNCTIONAL
NMR SPECTROSCOPY
topic BASIS SETS
COUPLING CONSTANTS
DENSITY FUNCTIONAL
NMR SPECTROSCOPY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Optimized shifting and/or scaling factors for calculating one-bond carbon–hydrogen spin–spin coupling constants have been determined for 35 combinations of representative functionals (PBE, B3LYP, B3P86, B97-2 and M06-L) and basis sets (TZVP, HIIIsu3, EPR-III, aug-cc-pVTZ-J, ccJ-pVDZ, ccJ-pVTZ, ccJ-pVQZ, pcJ-2 and pcJ-3) using 68 organic molecular systems with 88 1JCH couplings including different types of hybridized carbon atoms. Density functional theory assessment for the determination of 1JCH coupling constants is examined, comparing the computed and experimental values. The use of shifting constants for obtaining the calculated coupling improves substantially the results, and most models become qualitatively similar. Thus, for the whole set of couplings and for all approaches excluding those using the M06 functional, the root-mean-square deviations lie between 4.7 and 16.4 Hz and are reduced to 4–6.5 Hz when shifting constants are considered. Alternatively, when a specific rovibrational contribution of 5 Hz is subtracted from the experimental values, good results are obtained with PBE, B3P86 and B97-2 functionals in combination with HIII-su3, aug-cc-pVTZ-J and pcJ-2 basis sets.
Fil: San Fabián, J.. Universidad Autónoma de Madrid; España
Fil: García de la Vega, J. M.. Universidad Autónoma de Madrid; España
Fil: Suardíaz, R.. Universitat Autònoma de Barcelona; España
Fil: Fernandez Oliva, M.. Universidad de La Habana; Cuba
Fil: Pérez, C.. Universidad de La Habana; Cuba
Fil: Crespo Otero, R.. Max Planck Institut für Kohlenforschung; Alemania
Fil: Contreras, Ruben Horacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
description Optimized shifting and/or scaling factors for calculating one-bond carbon–hydrogen spin–spin coupling constants have been determined for 35 combinations of representative functionals (PBE, B3LYP, B3P86, B97-2 and M06-L) and basis sets (TZVP, HIIIsu3, EPR-III, aug-cc-pVTZ-J, ccJ-pVDZ, ccJ-pVTZ, ccJ-pVQZ, pcJ-2 and pcJ-3) using 68 organic molecular systems with 88 1JCH couplings including different types of hybridized carbon atoms. Density functional theory assessment for the determination of 1JCH coupling constants is examined, comparing the computed and experimental values. The use of shifting constants for obtaining the calculated coupling improves substantially the results, and most models become qualitatively similar. Thus, for the whole set of couplings and for all approaches excluding those using the M06 functional, the root-mean-square deviations lie between 4.7 and 16.4 Hz and are reduced to 4–6.5 Hz when shifting constants are considered. Alternatively, when a specific rovibrational contribution of 5 Hz is subtracted from the experimental values, good results are obtained with PBE, B3P86 and B97-2 functionals in combination with HIII-su3, aug-cc-pVTZ-J and pcJ-2 basis sets.
publishDate 2013
dc.date.none.fl_str_mv 2013-12
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/11336/2514
San Fabián, J.; García de la Vega, J. M.; Suardíaz, R.; Fernandez Oliva, M.; Pérez, C.; et al.; Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH); John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 51; 12; 12-2013; 775-787
0749-1581
url http://hdl.handle.net/11336/2514
identifier_str_mv San Fabián, J.; García de la Vega, J. M.; Suardíaz, R.; Fernandez Oliva, M.; Pérez, C.; et al.; Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH); John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 51; 12; 12-2013; 775-787
0749-1581
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mrc.4014/abstract
info:eu-repo/semantics/altIdentifier/doi/DOI:10.1002/mrc.4014
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 John Wiley & Sons Ltd
publisher.none.fl_str_mv John Wiley & Sons Ltd
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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