Transmission mechanisms of four-bond 19F19F coupling constants in fluoropropenes: A theoritical and experimental study

Four-bond FF couplings were measured in cis- and trans-isomers of 1,3-diflouro- and 1,3,3,3-tetraflouro-propene. These couplings show a pronounced depedence on the member of flourines attached to the sp3 carbon atom. This dependence is much larger for the cis-isomers than for the trans ones. A theor...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Natiello, M.A., Contreras, R.H., Gavarini, H.O., Rae, I.D.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_03010104_v98_n2_p279_Natiello
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_03010104_v98_n2_p279_Natiello
record_format dspace
spelling todo:paper_03010104_v98_n2_p279_Natiello2023-10-03T15:18:16Z Transmission mechanisms of four-bond 19F19F coupling constants in fluoropropenes: A theoritical and experimental study Natiello, M.A. Contreras, R.H. Gavarini, H.O. Rae, I.D. Four-bond FF couplings were measured in cis- and trans-isomers of 1,3-diflouro- and 1,3,3,3-tetraflouro-propene. These couplings show a pronounced depedence on the member of flourines attached to the sp3 carbon atom. This dependence is much larger for the cis-isomers than for the trans ones. A theoretical analysis of transmission mechanisms of the Fermi contact, orbital and dipolar interacting terms is carried out using inner projections of the polarization propagator at the INDO level of approximation. For each interacting term three different coupling pathways are considered, namely, through-space, σ- and π-electron contributions. Trends for each mechanism are discussed and results are compared with the experimental values. © 1985. Fil:Natiello, M.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. Fil:Gavarini, H.O. 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_03010104_v98_n2_p279_Natiello
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Four-bond FF couplings were measured in cis- and trans-isomers of 1,3-diflouro- and 1,3,3,3-tetraflouro-propene. These couplings show a pronounced depedence on the member of flourines attached to the sp3 carbon atom. This dependence is much larger for the cis-isomers than for the trans ones. A theoretical analysis of transmission mechanisms of the Fermi contact, orbital and dipolar interacting terms is carried out using inner projections of the polarization propagator at the INDO level of approximation. For each interacting term three different coupling pathways are considered, namely, through-space, σ- and π-electron contributions. Trends for each mechanism are discussed and results are compared with the experimental values. © 1985.
format JOUR
author Natiello, M.A.
Contreras, R.H.
Gavarini, H.O.
Rae, I.D.
spellingShingle Natiello, M.A.
Contreras, R.H.
Gavarini, H.O.
Rae, I.D.
Transmission mechanisms of four-bond 19F19F coupling constants in fluoropropenes: A theoritical and experimental study
author_facet Natiello, M.A.
Contreras, R.H.
Gavarini, H.O.
Rae, I.D.
author_sort Natiello, M.A.
title Transmission mechanisms of four-bond 19F19F coupling constants in fluoropropenes: A theoritical and experimental study
title_short Transmission mechanisms of four-bond 19F19F coupling constants in fluoropropenes: A theoritical and experimental study
title_full Transmission mechanisms of four-bond 19F19F coupling constants in fluoropropenes: A theoritical and experimental study
title_fullStr Transmission mechanisms of four-bond 19F19F coupling constants in fluoropropenes: A theoritical and experimental study
title_full_unstemmed Transmission mechanisms of four-bond 19F19F coupling constants in fluoropropenes: A theoritical and experimental study
title_sort transmission mechanisms of four-bond 19f19f coupling constants in fluoropropenes: a theoritical and experimental study
url http://hdl.handle.net/20.500.12110/paper_03010104_v98_n2_p279_Natiello
work_keys_str_mv AT natielloma transmissionmechanismsoffourbond19f19fcouplingconstantsinfluoropropenesatheoriticalandexperimentalstudy
AT contrerasrh transmissionmechanismsoffourbond19f19fcouplingconstantsinfluoropropenesatheoriticalandexperimentalstudy
AT gavariniho transmissionmechanismsoffourbond19f19fcouplingconstantsinfluoropropenesatheoriticalandexperimentalstudy
AT raeid transmissionmechanismsoffourbond19f19fcouplingconstantsinfluoropropenesatheoriticalandexperimentalstudy
_version_ 1782025026024767488

Ejemplares similares