Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs
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 l...
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| Formato: | Artículo publishedVersion |
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1994
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00223654_v98_n36_p8858_Vizioli http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00223654_v98_n36_p8858_Vizioli_oai |
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I28-R145-paper_00223654_v98_n36_p8858_Vizioli_oai2020-10-19 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. 1994 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00223654_v98_n36_p8858_Vizioli info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar Journal of Physical Chemistry 1994;98(36):8858-8861 Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00223654_v98_n36_p8858_Vizioli_oai |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-145 |
| collection |
Repositorio Digital de la Universidad de Buenos Aires (UBA) |
| 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. |
| format |
Artículo Artículo publishedVersion |
| author |
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. |
| spellingShingle |
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. Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs |
| 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_sort |
Vizioli, C. |
| title |
Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs |
| 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 |
| publishDate |
1994 |
| url |
http://hdl.handle.net/20.500.12110/paper_00223654_v98_n36_p8858_Vizioli http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00223654_v98_n36_p8858_Vizioli_oai |
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