Research Article
Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods
Table 2
Net charge distribution for oxazole.
| Oxazole atoms | AB initio/HF (6-31G**) | DFT/B3LYP (6-31G**) |
| O |
−0.527
|
−0.439
| N |
−0.387
|
−0.317
| C2 |
0.519
|
0.429
| C4 |
−0.022
|
−0.017
| C5 |
0.107
|
0.124
|
|
|