Research Article
Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods
Table 5
Energies of oxazole and cyanide-substituted oxazoles.
| | Compound | System | Heat of formation (kcal/mol) | −HOMO (eV) | LUMO (eV) | ΔE (eV) | (D) |
| | 1 | Oxazole |
−1.58
|
9.534
|
4.491
|
14.024
|
1.58
| | 2 | 2-cyano oxazole |
40.23
|
10.222
|
2.413
|
12.635
|
4.96
| | 3 | 4-cyano oxazole |
35.55
|
10.287
|
2.961
|
13.248
|
4.91
| | 4 | 5-cyano oxazole |
38.34
|
10.234
|
2.488
|
12.722
|
2.91
| | 5 | 2,4-dicyano oxazole |
78.73
|
10.860
|
1.660
|
13.478
|
3.94
| | 6 | 2,5-dicyano oxazole |
68.27
|
10.814
|
1.151
|
11.965
|
2.41
| | 7 | 4,5-dicyano oxazole |
77.73
|
10.837
|
1.194
|
12.031
|
5.20
| | 8 | 2,4,5-tricyano oxazole |
122.16
|
11.327
|
0.313
|
11.64
|
1.49
|
|
|
ΔE and (D) by ab initio.
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