The through‐space transmission of 31P‐31P coupling constants

Inner projections of the polarization propagator (IPPP) are used to study several features of the throughspace transmission of 31P‐31P coupling constants. Cis‐1,2‐diphosphinoethylene is chosen as a model compound. INDO ground state wave functions are used, including two different second‐row paramete...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Diz, A.C., Contreras, R.H., Natiello, M.A., Gavarini, H.O.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01928651_v6_n6_p647_Diz
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01928651_v6_n6_p647_Diz
record_format dspace
spelling todo:paper_01928651_v6_n6_p647_Diz2023-10-03T15:09:12Z The through‐space transmission of 31P‐31P coupling constants Diz, A.C. Contreras, R.H. Natiello, M.A. Gavarini, H.O. Inner projections of the polarization propagator (IPPP) are used to study several features of the throughspace transmission of 31P‐31P coupling constants. Cis‐1,2‐diphosphinoethylene is chosen as a model compound. INDO ground state wave functions are used, including two different second‐row parameterizations. Results obtained with a phosphorus spd basis set are also presented. It is found that the overlap of phosphorus lone‐pairs constitute an efficient coupling pathway. Results are discussed in terms of experimental values for similar compounds taken from the literature. Theoretical predictions are in line with experimental trends. Copyright © 1984 John Wiley & Sons, Inc. Fil:Diz, A.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. Fil:Natiello, M.A. 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_01928651_v6_n6_p647_Diz
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Inner projections of the polarization propagator (IPPP) are used to study several features of the throughspace transmission of 31P‐31P coupling constants. Cis‐1,2‐diphosphinoethylene is chosen as a model compound. INDO ground state wave functions are used, including two different second‐row parameterizations. Results obtained with a phosphorus spd basis set are also presented. It is found that the overlap of phosphorus lone‐pairs constitute an efficient coupling pathway. Results are discussed in terms of experimental values for similar compounds taken from the literature. Theoretical predictions are in line with experimental trends. Copyright © 1984 John Wiley & Sons, Inc.
format JOUR
author Diz, A.C.
Contreras, R.H.
Natiello, M.A.
Gavarini, H.O.
spellingShingle Diz, A.C.
Contreras, R.H.
Natiello, M.A.
Gavarini, H.O.
The through‐space transmission of 31P‐31P coupling constants
author_facet Diz, A.C.
Contreras, R.H.
Natiello, M.A.
Gavarini, H.O.
author_sort Diz, A.C.
title The through‐space transmission of 31P‐31P coupling constants
title_short The through‐space transmission of 31P‐31P coupling constants
title_full The through‐space transmission of 31P‐31P coupling constants
title_fullStr The through‐space transmission of 31P‐31P coupling constants
title_full_unstemmed The through‐space transmission of 31P‐31P coupling constants
title_sort through‐space transmission of 31p‐31p coupling constants
url http://hdl.handle.net/20.500.12110/paper_01928651_v6_n6_p647_Diz
work_keys_str_mv AT dizac thethroughspacetransmissionof31p31pcouplingconstants
AT contrerasrh thethroughspacetransmissionof31p31pcouplingconstants
AT natielloma thethroughspacetransmissionof31p31pcouplingconstants
AT gavariniho thethroughspacetransmissionof31p31pcouplingconstants
AT dizac throughspacetransmissionof31p31pcouplingconstants
AT contrerasrh throughspacetransmissionof31p31pcouplingconstants
AT natielloma throughspacetransmissionof31p31pcouplingconstants
AT gavariniho throughspacetransmissionof31p31pcouplingconstants
_version_ 1782024113446977536

Ejemplares similares