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
- Institución
- Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
- OAI Identificador
- paperaa:paper_00223654_v98_n36_p8858_Vizioli
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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/ar2025-09-29T13:43:03Zpaperaa: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:18962025-09-29 13:43:04.369Biblioteca 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 http://creativecommons.org/licenses/by/2.5/ar |
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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