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Some selected optimized bond lengths of 2-hydroxypyridine (2-HPY) that tautomerized forming 2-Pyridone (2-PY) through the transition state (T.S.) which were obtained by using CAM-B3LYP/aug-cc-pvdz level of theory.
| Parameter | 2-HPY | T.S. | 2-PY |
|---|---|---|---|
| C2O11 | 1.351 | 1.289 | 1.225 |
| C2N10 | 1.323 | 1.355 | 1.399 |
| C2C3 | 1.399 | 1.407 | 1.450 |
| C1N10 | 1.339 | 1.336 | 1.363 |
| O11H5 | 0.968 | 1.366 | - |
| N11H5 | - | 1.290 | 1.013 |
| O11C2C3 | 118.5 | 134.3 | 126.6 |
| N10C2C3 | 124.1 | 120.5 | 113.5 |
| C2C3C4 | 117.4 | 116.4 | 121.4 |
