Calculation of13C-NMR chemical shift using the intermediate neglect of differential overlap model
| العنوان: | Calculation of13C-NMR chemical shift using the intermediate neglect of differential overlap model |
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| المؤلفون: | Michael C. Zerner, John David Baker |
| المصدر: | International Journal of Quantum Chemistry. 43:327-342 |
| بيانات النشر: | Wiley, 1992. |
| سنة النشر: | 1992 |
| مصطلحات موضوعية: | Chemistry, Carbon-13 NMR, Condensed Matter Physics, Molecular physics, Atomic and Molecular Physics, and Optics, Paramagnetism, symbols.namesake, Nuclear magnetic resonance, Electromagnetic shielding, symbols, Molecule, Diamagnetism, Physical and Theoretical Chemistry, Spectroscopy, Hamiltonian (quantum mechanics), Linear equation |
| الوصف: | The local origin/local orbital (LORG) method of Hansen and Bouman has been implemented with the intermediate neglect of differential overlap Hamiltonian for spectroscopy (INDO/S). The method is shown capable of demonstrating the inductive effects associated with electron-withdrawing substituents through the diamagnetic shielding term. In addition, the method is capable of differentiating chemical shift in differing bond environments. The calculated paramagnetic contribution, however, is deficient for substituents that saturate the minimal basis such as oxygen and fluorine, which severely limits the general utility of the procedure. Through the utilization of reduced linear equations for the paramagnetic term, the method is amenable to any molecule for which a self-consistent field can be performed and therefore can potentially be used to study very large systems. At present, however, the LORG method when used with the rapid INDO/S model Hamiltonian does not reliably reproduce the paramagnetic contribution to the shielding. |
| تدمد: | 1097-461X 0020-7608 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::4555a585e97d0216b868799a7c44d298 https://doi.org/10.1002/qua.560430304 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........4555a585e97d0216b868799a7c44d298 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 1097461X 00207608 |
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