Research Article
Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods
Table 3
Dihedral angles in degree.
| Dihedral angles | AB initio/HF (6-31G**) | DFT/B3LYP (6-31G**) |
| O1–C2–N3–C4 | 8.426 | 7.997 | C2–N3–C4–C5 | 0.001 | 0.381 | N3–C4–C5–O1 | 0.001 | 0.126 | C4–C5–O1–C2 | 5.015 | 3.021 | C5–O1–C2–N3 | 2.483 | 4.325 |
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