Electrostatic effect of the polar bond-polarizable bond interaction on 13C chemical shifts
In the present work, a theoretical analysis was carried out on the effect of the proximity of a polar bond to a polarizable bond on the magnetic shielding constants of the nuclei belonging to the polarizable bond. In particular, the case of 13C magnetic shielding constants in a vinylic C=C bond is c...
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todo:paper_00207608_v70_n1_p105_Peralta2023-10-03T14:19:22Z Electrostatic effect of the polar bond-polarizable bond interaction on 13C chemical shifts Peralta, J.E. De Azúa, M.C.R. Contreras, R.H. In the present work, a theoretical analysis was carried out on the effect of the proximity of a polar bond to a polarizable bond on the magnetic shielding constants of the nuclei belonging to the polarizable bond. In particular, the case of 13C magnetic shielding constants in a vinylic C=C bond is considered. The electric field of the polar bond is simulated by two opposite point charges proximate to the C=C bond in (I) C2H4 and (II) (OH)HC2H2. Changes in the 13C magnetic shieldings as well as the polarization of the φ C=C bond are evaluated as a function of the magnitudes of such point charges. The shielding effect on the C nucleus proximate to the positive charge is of the same order of magnitude as that experimentally determined in aryl methyl ethers. The present analysis yields theoretical support to the assumption that changes in magnetic shielding constants can be adequate probes to detect the stabilization effect in a molecular system originating in an electrostatic interaction between a polar bond proximate to a polarizable bond. © 1998 John Wiley & Sons, Inc. Fil:Peralta, J.E. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v70_n1_p105_Peralta |
| institution |
Universidad de Buenos Aires |
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I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
In the present work, a theoretical analysis was carried out on the effect of the proximity of a polar bond to a polarizable bond on the magnetic shielding constants of the nuclei belonging to the polarizable bond. In particular, the case of 13C magnetic shielding constants in a vinylic C=C bond is considered. The electric field of the polar bond is simulated by two opposite point charges proximate to the C=C bond in (I) C2H4 and (II) (OH)HC2H2. Changes in the 13C magnetic shieldings as well as the polarization of the φ C=C bond are evaluated as a function of the magnitudes of such point charges. The shielding effect on the C nucleus proximate to the positive charge is of the same order of magnitude as that experimentally determined in aryl methyl ethers. The present analysis yields theoretical support to the assumption that changes in magnetic shielding constants can be adequate probes to detect the stabilization effect in a molecular system originating in an electrostatic interaction between a polar bond proximate to a polarizable bond. © 1998 John Wiley & Sons, Inc. |
| format |
JOUR |
| author |
Peralta, J.E. De Azúa, M.C.R. Contreras, R.H. |
| spellingShingle |
Peralta, J.E. De Azúa, M.C.R. Contreras, R.H. Electrostatic effect of the polar bond-polarizable bond interaction on 13C chemical shifts |
| author_facet |
Peralta, J.E. De Azúa, M.C.R. Contreras, R.H. |
| author_sort |
Peralta, J.E. |
| title |
Electrostatic effect of the polar bond-polarizable bond interaction on 13C chemical shifts |
| title_short |
Electrostatic effect of the polar bond-polarizable bond interaction on 13C chemical shifts |
| title_full |
Electrostatic effect of the polar bond-polarizable bond interaction on 13C chemical shifts |
| title_fullStr |
Electrostatic effect of the polar bond-polarizable bond interaction on 13C chemical shifts |
| title_full_unstemmed |
Electrostatic effect of the polar bond-polarizable bond interaction on 13C chemical shifts |
| title_sort |
electrostatic effect of the polar bond-polarizable bond interaction on 13c chemical shifts |
| url |
http://hdl.handle.net/20.500.12110/paper_00207608_v70_n1_p105_Peralta |
| work_keys_str_mv |
AT peraltaje electrostaticeffectofthepolarbondpolarizablebondinteractionon13cchemicalshifts AT deazuamcr electrostaticeffectofthepolarbondpolarizablebondinteractionon13cchemicalshifts AT contrerasrh electrostaticeffectofthepolarbondpolarizablebondinteractionon13cchemicalshifts |
| _version_ |
1782028466724536320 |