Large spin-dipolar long-range F-F coupling constants in conjugative compounds: their study using propagators

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para-Difluorobenzene (I) and 1,1,4,4-tetra-fluoro-1,3-butadiene (II) were studied as model compounds in order to obtain an insight into the factors determining the large values of long- {A figure is presented} range F-F couplings which are known for conjugated systems. The role played by the π-elect...

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Autores principales: Peruchena, N.M., Aucar, G.A., Contreras, R.H.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p205_Peruchena
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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_01661280_v210_nC_p205_Peruchena2023-10-03T15:03:16Z Large spin-dipolar long-range F-F coupling constants in conjugative compounds: their study using propagators Peruchena, N.M. Aucar, G.A. Contreras, R.H. para-Difluorobenzene (I) and 1,1,4,4-tetra-fluoro-1,3-butadiene (II) were studied as model compounds in order to obtain an insight into the factors determining the large values of long- {A figure is presented} range F-F couplings which are known for conjugated systems. The role played by the π-electronic system in transmitting the spin information associated with the Fermi contact (FC), the spindipolar (SD) and the paramagnetic spin-orbital (PSO) interactions was evaluated using the inner projections of the polarization propagator technique (IPPP). The important SD contributions to such couplings were analysed using the contributions from localized molecular orbitais within the polarization propagator approach (CLOPPA) method. Comparison of analogous coupling pathways in I and II indicates that a conjugated system is more efficient in transmitting the SD coupling the more "concentrated" is the π-electronic system. This behaviour parallels that known for the FC interaction in long-range H-H couplings. © 1990. Fil:Aucar, G.A. 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_01661280_v210_nC_p205_Peruchena
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description para-Difluorobenzene (I) and 1,1,4,4-tetra-fluoro-1,3-butadiene (II) were studied as model compounds in order to obtain an insight into the factors determining the large values of long- {A figure is presented} range F-F couplings which are known for conjugated systems. The role played by the π-electronic system in transmitting the spin information associated with the Fermi contact (FC), the spindipolar (SD) and the paramagnetic spin-orbital (PSO) interactions was evaluated using the inner projections of the polarization propagator technique (IPPP). The important SD contributions to such couplings were analysed using the contributions from localized molecular orbitais within the polarization propagator approach (CLOPPA) method. Comparison of analogous coupling pathways in I and II indicates that a conjugated system is more efficient in transmitting the SD coupling the more "concentrated" is the π-electronic system. This behaviour parallels that known for the FC interaction in long-range H-H couplings. © 1990.
format JOUR
author Peruchena, N.M.
Aucar, G.A.
Contreras, R.H.
spellingShingle Peruchena, N.M.
Aucar, G.A.
Contreras, R.H.
Large spin-dipolar long-range F-F coupling constants in conjugative compounds: their study using propagators
author_facet Peruchena, N.M.
Aucar, G.A.
Contreras, R.H.
author_sort Peruchena, N.M.
title Large spin-dipolar long-range F-F coupling constants in conjugative compounds: their study using propagators
title_short Large spin-dipolar long-range F-F coupling constants in conjugative compounds: their study using propagators
title_full Large spin-dipolar long-range F-F coupling constants in conjugative compounds: their study using propagators
title_fullStr Large spin-dipolar long-range F-F coupling constants in conjugative compounds: their study using propagators
title_full_unstemmed Large spin-dipolar long-range F-F coupling constants in conjugative compounds: their study using propagators
title_sort large spin-dipolar long-range f-f coupling constants in conjugative compounds: their study using propagators
url http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p205_Peruchena
work_keys_str_mv AT peruchenanm largespindipolarlongrangeffcouplingconstantsinconjugativecompoundstheirstudyusingpropagators
AT aucarga largespindipolarlongrangeffcouplingconstantsinconjugativecompoundstheirstudyusingpropagators
AT contrerasrh largespindipolarlongrangeffcouplingconstantsinconjugativecompoundstheirstudyusingpropagators
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