Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes
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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_07491581_v25_n10_p883_Diz |
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todo:paper_07491581_v25_n10_p883_Diz2023-10-03T15:39:16Z Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes Diz, A.C. Giribet, C.G. de Azúa, M.C.R. Contreras, R.H. Aucar, G.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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_07491581_v25_n10_p883_Diz |
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Universidad de Buenos Aires |
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I-28 |
| repository_str |
R-134 |
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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, A.C. Giribet, C.G. de Azúa, M.C.R. Contreras, R.H. Aucar, G.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. |
| format |
JOUR |
| author |
Diz, A.C. Giribet, C.G. de Azúa, M.C.R. Contreras, R.H. Aucar, G.A. |
| author_facet |
Diz, A.C. Giribet, C.G. de Azúa, M.C.R. Contreras, R.H. Aucar, G.A. |
| author_sort |
Diz, A.C. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_07491581_v25_n10_p883_Diz |
| work_keys_str_mv |
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