| Autor: |
Margetić, Davor, Johnston, Martin R., Warrener, Ronald N., Butler, Douglas N., Malpass, John R. |
| Jazyk: |
angličtina |
| Rok vydání: |
2001 |
| Předmět: |
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| Popis: |
This paper presents results of 15N NMR chemical shift calculations (isotropic magnetic shielding tensor) for polycyclic molecules 1-5 which all possess the 7-aza-norbornene moiety. All geometries have been optimized at the RHF/3-21G and RHF/6-31G* computational levels, and isotropic magnetic shielding tensors calculated at various levels of theory (RHF/3-21G//RHF/3-21G, RHF/6-31G*//RHF/3-21G, B3LYP/6-31G*//RHF/3-21G, RHF/6-31H*//RHF/6-31G* and B3LYP/6-31G*//RHF/6-31G*). An examination of the influence of theoretical levels employed and substitution of functionality on polycyclic molecule on chemical shifts has been conducted and these results correlated with experimental values. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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