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, Hebe Olga, Natiello, Mario Alberto, Contreras, Rubén Horacio
Publicado: 1985
Materias:
IPPP-INDO
NMR couplings
P spd basis set
Through-space
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v68_n2_p171_Gavarini
http://hdl.handle.net/20.500.12110/paper_00405744_v68_n2_p171_Gavarini
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00405744_v68_n2_p171_Gavarini
record_format dspace
spelling paper:paper_00405744_v68_n2_p171_Gavarini2023-06-08T15:04:31Z A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator} Gavarini, Hebe Olga Natiello, Mario Alberto Contreras, Rubén Horacio 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. 1985 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v68_n2_p171_Gavarini 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, Hebe Olga
Natiello, Mario Alberto
Contreras, Rubén Horacio
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.
author Gavarini, Hebe Olga
Natiello, Mario Alberto
Contreras, Rubén Horacio
author_facet Gavarini, Hebe Olga
Natiello, Mario Alberto
Contreras, Rubén Horacio
author_sort Gavarini, Hebe Olga
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}
publishDate 1985
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v68_n2_p171_Gavarini
http://hdl.handle.net/20.500.12110/paper_00405744_v68_n2_p171_Gavarini
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AT natiellomarioalberto apolarizationpropagatoranalysisofthegeminal31p31pcouplinginbisdifluorophosphinoaminestaroperator
AT contrerasrubenhoracio apolarizationpropagatoranalysisofthegeminal31p31pcouplinginbisdifluorophosphinoaminestaroperator
AT gavarinihebeolga polarizationpropagatoranalysisofthegeminal31p31pcouplinginbisdifluorophosphinoaminestaroperator
AT natiellomarioalberto polarizationpropagatoranalysisofthegeminal31p31pcouplinginbisdifluorophosphinoaminestaroperator
AT contrerasrubenhoracio polarizationpropagatoranalysisofthegeminal31p31pcouplinginbisdifluorophosphinoaminestaroperator
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