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
|
|
|
