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

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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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Autores principales: 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.
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Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00223654_v98_n36_p8858_Vizioli
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00223654_v98_n36_p8858_Vizioli2023-10-03T14:32:13Z Proximity effects on nuclear spin-spin coupling constants. 1. 1J(CH) couplings in the vicinity of an atom bearing lone pairs 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00223654_v98_n36_p8858_Vizioli
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (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 JOUR
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
url http://hdl.handle.net/20.500.12110/paper_00223654_v98_n36_p8858_Vizioli
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