Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants
Hydrogen 2p orbitals have been introduced into the basis set to calculate the Fermi contact term of spin–spin coupling constants using the FPT INDO method. Different coupling constants show different sensitivity to these hydrogen polarization functions. Some improvements are found for molecules cont...
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todo:paper_00207608_v18_n5_p1175_Facell2023-10-03T14:18:51Z Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants Facell, J.C. Contreras, R.H. Hydrogen 2p orbitals have been introduced into the basis set to calculate the Fermi contact term of spin–spin coupling constants using the FPT INDO method. Different coupling constants show different sensitivity to these hydrogen polarization functions. Some improvements are found for molecules containing N or F. Calculations of proton‐proton geminal coupling constants give more negative results than those of FPT INDO, yielding a better agreement with experimental values. The π‐transmission mechanism is notably exaggerated. Copyright © 1980 John Wiley & Sons, Inc. 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_00207608_v18_n5_p1175_Facell |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
Hydrogen 2p orbitals have been introduced into the basis set to calculate the Fermi contact term of spin–spin coupling constants using the FPT INDO method. Different coupling constants show different sensitivity to these hydrogen polarization functions. Some improvements are found for molecules containing N or F. Calculations of proton‐proton geminal coupling constants give more negative results than those of FPT INDO, yielding a better agreement with experimental values. The π‐transmission mechanism is notably exaggerated. Copyright © 1980 John Wiley & Sons, Inc. |
| format |
JOUR |
| author |
Facell, J.C. Contreras, R.H. |
| spellingShingle |
Facell, J.C. Contreras, R.H. Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants |
| author_facet |
Facell, J.C. Contreras, R.H. |
| author_sort |
Facell, J.C. |
| title |
Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants |
| title_short |
Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants |
| title_full |
Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants |
| title_fullStr |
Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants |
| title_full_unstemmed |
Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants |
| title_sort |
inclusion of hydrogen p orbitals in the semiempirical calculation of nmr parameters. i. influence on the fpt indo spin–spin coupling constants |
| url |
http://hdl.handle.net/20.500.12110/paper_00207608_v18_n5_p1175_Facell |
| work_keys_str_mv |
AT facelljc inclusionofhydrogenporbitalsinthesemiempiricalcalculationofnmrparametersiinfluenceonthefptindospinspincouplingconstants AT contrerasrh inclusionofhydrogenporbitalsinthesemiempiricalcalculationofnmrparametersiinfluenceonthefptindospinspincouplingconstants |
| _version_ |
1782029272717721600 |