Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs

Autores
Vizioli, C.; De Ruiz Azúa, M.C.; Giribet, C.G.; Contreras, R.H.; Turi, L.; Dannenberg, J.J.; Rae, I.D.; Weigold, J.A.; Malagoli, M.; Zanasi, R.; Lazzeretti, P.
Año de publicación
1994
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Proximity effects on 1J(CH) couplings are studied from a theoretical point of view in the following systems: CH4/FH (A) and H2O/HCN (B) which form dimers by hydrogen-bond interactions. 1J(CH) couplings for different intermolecular distances are calculated for the C - H bond facing the atom bearing lone pairs. While in the former system, this coupling is increased owing to the proximity to the F atom; in the latter this coupling is decreased owing to the proximity to the O atom. These opposite trends are accompanied by slight shortening and lengthening, respectively, of the corresponding C - H bond lengths. As part of this work, measurements of 1J(CH) couplings in 9-(1,3-dioxolan-2-yl)-1,2,3,4-tetrafluorotriptycene (I) and 1-formyl-2-hydroxy-8-fluoronaphthalene (II) and 1J(NH) in o-fluorobenzamide (III), showing proximity effects as those described above are carried out. These results suggest that 1J(XH) couplings are adequate probes to distinguish two different types of X-H⋯Y hydrogen bonds. © 1994 American Chemical Society.
Fil:Vizioli, C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:De Ruiz Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
Journal of Physical Chemistry 1994;98(36):8858-8861
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
paperaa:paper_00223654_v98_n36_p8858_Vizioli
Acceder
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repository_id_str 1896
network_name_str Biblioteca Digital (UBA-FCEN)
spelling Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairsVizioli, C.De Ruiz Azúa, M.C.Giribet, C.G.Contreras, R.H.Turi, L.Dannenberg, J.J.Rae, I.D.Weigold, J.A.Malagoli, M.Zanasi, R.Lazzeretti, P.Proximity effects on 1J(CH) couplings are studied from a theoretical point of view in the following systems: CH4/FH (A) and H2O/HCN (B) which form dimers by hydrogen-bond interactions. 1J(CH) couplings for different intermolecular distances are calculated for the C - H bond facing the atom bearing lone pairs. While in the former system, this coupling is increased owing to the proximity to the F atom; in the latter this coupling is decreased owing to the proximity to the O atom. These opposite trends are accompanied by slight shortening and lengthening, respectively, of the corresponding C - H bond lengths. As part of this work, measurements of 1J(CH) couplings in 9-(1,3-dioxolan-2-yl)-1,2,3,4-tetrafluorotriptycene (I) and 1-formyl-2-hydroxy-8-fluoronaphthalene (II) and 1J(NH) in o-fluorobenzamide (III), showing proximity effects as those described above are carried out. These results suggest that 1J(XH) couplings are adequate probes to distinguish two different types of X-H⋯Y hydrogen bonds. © 1994 American Chemical Society.Fil:Vizioli, C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:De Ruiz Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.1994info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00223654_v98_n36_p8858_VizioliJournal of Physical Chemistry 1994;98(36):8858-8861reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-10-23T11:18:28Zpaperaa:paper_00223654_v98_n36_p8858_VizioliInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-10-23 11:18:29.427Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs
title Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs
spellingShingle Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs
Vizioli, C.
title_short Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs
title_full Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs
title_fullStr Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs
title_full_unstemmed Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs
title_sort Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs
dc.creator.none.fl_str_mv Vizioli, C.
De Ruiz Azúa, M.C.
Giribet, C.G.
Contreras, R.H.
Turi, L.
Dannenberg, J.J.
Rae, I.D.
Weigold, J.A.
Malagoli, M.
Zanasi, R.
Lazzeretti, P.
author Vizioli, C.
author_facet Vizioli, C.
De Ruiz Azúa, M.C.
Giribet, C.G.
Contreras, R.H.
Turi, L.
Dannenberg, J.J.
Rae, I.D.
Weigold, J.A.
Malagoli, M.
Zanasi, R.
Lazzeretti, P.
author_role author
author2 De Ruiz Azúa, M.C.
Giribet, C.G.
Contreras, R.H.
Turi, L.
Dannenberg, J.J.
Rae, I.D.
Weigold, J.A.
Malagoli, M.
Zanasi, R.
Lazzeretti, P.
author2_role author
author
author
author
author
author
author
author
author
author
dc.description.none.fl_txt_mv Proximity effects on 1J(CH) couplings are studied from a theoretical point of view in the following systems: CH4/FH (A) and H2O/HCN (B) which form dimers by hydrogen-bond interactions. 1J(CH) couplings for different intermolecular distances are calculated for the C - H bond facing the atom bearing lone pairs. While in the former system, this coupling is increased owing to the proximity to the F atom; in the latter this coupling is decreased owing to the proximity to the O atom. These opposite trends are accompanied by slight shortening and lengthening, respectively, of the corresponding C - H bond lengths. As part of this work, measurements of 1J(CH) couplings in 9-(1,3-dioxolan-2-yl)-1,2,3,4-tetrafluorotriptycene (I) and 1-formyl-2-hydroxy-8-fluoronaphthalene (II) and 1J(NH) in o-fluorobenzamide (III), showing proximity effects as those described above are carried out. These results suggest that 1J(XH) couplings are adequate probes to distinguish two different types of X-H⋯Y hydrogen bonds. © 1994 American Chemical Society.
Fil:Vizioli, C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:De Ruiz Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
description Proximity effects on 1J(CH) couplings are studied from a theoretical point of view in the following systems: CH4/FH (A) and H2O/HCN (B) which form dimers by hydrogen-bond interactions. 1J(CH) couplings for different intermolecular distances are calculated for the C - H bond facing the atom bearing lone pairs. While in the former system, this coupling is increased owing to the proximity to the F atom; in the latter this coupling is decreased owing to the proximity to the O atom. These opposite trends are accompanied by slight shortening and lengthening, respectively, of the corresponding C - H bond lengths. As part of this work, measurements of 1J(CH) couplings in 9-(1,3-dioxolan-2-yl)-1,2,3,4-tetrafluorotriptycene (I) and 1-formyl-2-hydroxy-8-fluoronaphthalene (II) and 1J(NH) in o-fluorobenzamide (III), showing proximity effects as those described above are carried out. These results suggest that 1J(XH) couplings are adequate probes to distinguish two different types of X-H⋯Y hydrogen bonds. © 1994 American Chemical Society.
publishDate 1994
dc.date.none.fl_str_mv 1994
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/20.500.12110/paper_00223654_v98_n36_p8858_Vizioli
url http://hdl.handle.net/20.500.12110/paper_00223654_v98_n36_p8858_Vizioli
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv Journal of Physical Chemistry 1994;98(36):8858-8861
reponame:Biblioteca Digital (UBA-FCEN)
instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron:UBA-FCEN
reponame_str Biblioteca Digital (UBA-FCEN)
collection Biblioteca Digital (UBA-FCEN)
instname_str Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str UBA-FCEN
institution UBA-FCEN
repository.name.fl_str_mv Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv ana@bl.fcen.uba.ar
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