| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5420432 | Solid State Nuclear Magnetic Resonance | 2013 | 6 Pages |
Abstract
⺠Solid-state 13C and 15N chemical shifts of uracil and imidazole are calculated. ⺠The 32 different levels of theory are performed for chemical shift calculations. ⺠A 2-layer ONIOM method is used to calculate solid-state 13C and 15N chemical shifts. ⺠Wave function results and layer selection effects are analyzed by factorial design. ⺠Results confirm the reliability of the selected wave functions and layer selection.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hoora Shaghaghi, Hossein Pasha Ebrahimi, Niloufar Bahrami Panah, Mohsen Tafazzoli,