A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}

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Inner projections of the polarization propagator (IPPP) are used to decompose in through-space and through-bond contributions the two-bond P-P coupling in PF2-NH-PF2. This study is carried out using a ground state INDO wavefunction. Results for a phosphorus sp and spd atomic basis sets are compared....

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Autores principales: Gavarini, H.O., Natiello, M.A., Contreras, R.H.
Formato: JOUR
Materias:
IPPP-INDO
NMR couplings
P spd basis set
Through-space
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00405744_v68_n2_p171_Gavarini
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00405744_v68_n2_p171_Gavarini
record_format dspace
spelling todo:paper_00405744_v68_n2_p171_Gavarini2023-10-03T14:51:00Z A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator} Gavarini, H.O. Natiello, M.A. Contreras, R.H. IPPP-INDO NMR couplings P spd basis set Through-space Inner projections of the polarization propagator (IPPP) are used to decompose in through-space and through-bond contributions the two-bond P-P coupling in PF2-NH-PF2. This study is carried out using a ground state INDO wavefunction. Results for a phosphorus sp and spd atomic basis sets are compared. Several experimental trends are correctly reproduced using either of them. It is concluded that the overlap of the lone pair of both P atoms constitutes a very efficient pathway for transmitting through-space the spin information associated to the Fermi contact term. © 1985 Springer-Verlag. Fil:Gavarini, H.O. 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: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_00405744_v68_n2_p171_Gavarini
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic IPPP-INDO
NMR couplings
P spd basis set
Through-space
spellingShingle IPPP-INDO
NMR couplings
P spd basis set
Through-space
Gavarini, H.O.
Natiello, M.A.
Contreras, R.H.
A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}
topic_facet IPPP-INDO
NMR couplings
P spd basis set
Through-space
description Inner projections of the polarization propagator (IPPP) are used to decompose in through-space and through-bond contributions the two-bond P-P coupling in PF2-NH-PF2. This study is carried out using a ground state INDO wavefunction. Results for a phosphorus sp and spd atomic basis sets are compared. Several experimental trends are correctly reproduced using either of them. It is concluded that the overlap of the lone pair of both P atoms constitutes a very efficient pathway for transmitting through-space the spin information associated to the Fermi contact term. © 1985 Springer-Verlag.
format JOUR
author Gavarini, H.O.
Natiello, M.A.
Contreras, R.H.
author_facet Gavarini, H.O.
Natiello, M.A.
Contreras, R.H.
author_sort Gavarini, H.O.
title A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}
title_short A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}
title_full A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}
title_fullStr A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}
title_full_unstemmed A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}
title_sort polarization propagator analysis of the geminal 31p-31p coupling in bis(difluorophosphino)amine{star operator}
url http://hdl.handle.net/20.500.12110/paper_00405744_v68_n2_p171_Gavarini
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AT contrerasrh apolarizationpropagatoranalysisofthegeminal31p31pcouplinginbisdifluorophosphinoaminestaroperator
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