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

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