Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings

The electric field effect on 1J(CH) for C(sp3)-H and C(sp)-H bonds is studied by means of the IPPP-CLOPPA method at an ab initio level. Opposite trends for the dominant Fermi contact, FC, term in both types of bonds are found. It is shown that these opposite trends originate in the π-electronic syst...

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Autores principales: Giribet, Claudia Gloria, Vizioli, Celia Virginia, Ruiz de Azúa, Martín César, Contreras, Rubén Horacio
Publicado: 1996
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09565000_v92_n17_p3029_Giribet
http://hdl.handle.net/20.500.12110/paper_09565000_v92_n17_p3029_Giribet
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_09565000_v92_n17_p3029_Giribet
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spelling paper:paper_09565000_v92_n17_p3029_Giribet2023-06-08T15:56:05Z Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings Giribet, Claudia Gloria Vizioli, Celia Virginia Ruiz de Azúa, Martín César Contreras, Rubén Horacio The electric field effect on 1J(CH) for C(sp3)-H and C(sp)-H bonds is studied by means of the IPPP-CLOPPA method at an ab initio level. Opposite trends for the dominant Fermi contact, FC, term in both types of bonds are found. It is shown that these opposite trends originate in the π-electronic system associated with the carbon atom in C(sp)-H bonds. In fact, while the σ-transmitted component of the FC term behaves like the FC term in a C(sp3)-H bond, the π-transmitted component shows an opposite electric field effect. Results are compared with the proximity effects that an atom bearing lone pairs exerts on these couplings, which were studied in Part 1 of this series of papers. The influence of an electric field on the bond lengths of these two types of bonds is also analysed. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Vizioli, C.V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz De Azúa, M.C. 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. 1996 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09565000_v92_n17_p3029_Giribet http://hdl.handle.net/20.500.12110/paper_09565000_v92_n17_p3029_Giribet
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The electric field effect on 1J(CH) for C(sp3)-H and C(sp)-H bonds is studied by means of the IPPP-CLOPPA method at an ab initio level. Opposite trends for the dominant Fermi contact, FC, term in both types of bonds are found. It is shown that these opposite trends originate in the π-electronic system associated with the carbon atom in C(sp)-H bonds. In fact, while the σ-transmitted component of the FC term behaves like the FC term in a C(sp3)-H bond, the π-transmitted component shows an opposite electric field effect. Results are compared with the proximity effects that an atom bearing lone pairs exerts on these couplings, which were studied in Part 1 of this series of papers. The influence of an electric field on the bond lengths of these two types of bonds is also analysed.
author Giribet, Claudia Gloria
Vizioli, Celia Virginia
Ruiz de Azúa, Martín César
Contreras, Rubén Horacio
spellingShingle Giribet, Claudia Gloria
Vizioli, Celia Virginia
Ruiz de Azúa, Martín César
Contreras, Rubén Horacio
Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings
author_facet Giribet, Claudia Gloria
Vizioli, Celia Virginia
Ruiz de Azúa, Martín César
Contreras, Rubén Horacio
author_sort Giribet, Claudia Gloria
title Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings
title_short Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings
title_full Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings
title_fullStr Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings
title_full_unstemmed Proximity effects on nuclear spin-spin coupling constants. Part 2. - The electric field effect on 1J(CH) couplings
title_sort proximity effects on nuclear spin-spin coupling constants. part 2. - the electric field effect on 1j(ch) couplings
publishDate 1996
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09565000_v92_n17_p3029_Giribet
http://hdl.handle.net/20.500.12110/paper_09565000_v92_n17_p3029_Giribet
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