Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes

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A refined version of the IPPP‐INDO method was used to analyse the difference between cis and trans 13C‐31P couplings in phosphorus‐substituted alkenes. A large through‐space transmission of the Fermi contact term is predicted for the cis 13C‐31P coupling. With the new version of the IPPP method it w...

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Autores principales:	Diz, Agustín Carlos, Giribet, Claudia Gloria, Contreras, Rubén Horacio, Aucar, Gustavo A.
Publicado:	1987
Materias:	Coupling via Intermediate Bond C‐P couplings IPPP‐INDO Localized Molecular Orbitals NMR P lone pair
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v25_n10_p883_Diz http://hdl.handle.net/20.500.12110/paper_07491581_v25_n10_p883_Diz
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_07491581_v25_n10_p883_Diz
record_format	dspace
spelling	paper:paper_07491581_v25_n10_p883_Diz2025-07-30T18:21:54Z Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes Diz, Agustín Carlos Giribet, Claudia Gloria Contreras, Rubén Horacio Aucar, Gustavo A. Coupling via Intermediate Bond C‐P couplings IPPP‐INDO Localized Molecular Orbitals NMR P lone pair A refined version of the IPPP‐INDO method was used to analyse the difference between cis and trans 13C‐31P couplings in phosphorus‐substituted alkenes. A large through‐space transmission of the Fermi contact term is predicted for the cis 13C‐31P coupling. With the new version of the IPPP method it was assessed how different orbitals, describing chemically intuitive bonds, lone pairs and antibonding orbitals, contribute to the Fermi contact term. The importance of the P lone pair and C‐H bonds was clearly determined. The antibonding orbitals, which are very important but rarely mentioned, are also discussed. Copyright © 1987 John Wiley & Sons Ltd. Fil:Diz, A.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Giribet, C.G. 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:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1987 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v25_n10_p883_Diz http://hdl.handle.net/20.500.12110/paper_07491581_v25_n10_p883_Diz
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Coupling via Intermediate Bond C‐P couplings IPPP‐INDO Localized Molecular Orbitals NMR P lone pair
spellingShingle	Coupling via Intermediate Bond C‐P couplings IPPP‐INDO Localized Molecular Orbitals NMR P lone pair Diz, Agustín Carlos Giribet, Claudia Gloria Contreras, Rubén Horacio Aucar, Gustavo A. Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes
topic_facet	Coupling via Intermediate Bond C‐P couplings IPPP‐INDO Localized Molecular Orbitals NMR P lone pair
description	A refined version of the IPPP‐INDO method was used to analyse the difference between cis and trans 13C‐31P couplings in phosphorus‐substituted alkenes. A large through‐space transmission of the Fermi contact term is predicted for the cis 13C‐31P coupling. With the new version of the IPPP method it was assessed how different orbitals, describing chemically intuitive bonds, lone pairs and antibonding orbitals, contribute to the Fermi contact term. The importance of the P lone pair and C‐H bonds was clearly determined. The antibonding orbitals, which are very important but rarely mentioned, are also discussed. Copyright © 1987 John Wiley & Sons Ltd.
author	Diz, Agustín Carlos Giribet, Claudia Gloria Contreras, Rubén Horacio Aucar, Gustavo A.
author_facet	Diz, Agustín Carlos Giribet, Claudia Gloria Contreras, Rubén Horacio Aucar, Gustavo A.
author_sort	Diz, Agustín Carlos
title	Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes
title_short	Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes
title_full	Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes
title_fullStr	Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes
title_full_unstemmed	Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes
title_sort	theoretical ippp analysis of 13c‐31 p through‐space indirect couplings in phosphorus‐substituted alkenes
publishDate	1987
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v25_n10_p883_Diz http://hdl.handle.net/20.500.12110/paper_07491581_v25_n10_p883_Diz
work_keys_str_mv	AT dizagustincarlos theoreticalipppanalysisof13c31pthroughspaceindirectcouplingsinphosphorussubstitutedalkenes AT giribetclaudiagloria theoreticalipppanalysisof13c31pthroughspaceindirectcouplingsinphosphorussubstitutedalkenes AT contrerasrubenhoracio theoreticalipppanalysisof13c31pthroughspaceindirectcouplingsinphosphorussubstitutedalkenes AT aucargustavoa theoreticalipppanalysisof13c31pthroughspaceindirectcouplingsinphosphorussubstitutedalkenes
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Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes

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