B3LYP/6-31G* | |||||
2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile | 2-Chloro-4,6-dimethylpyridine-3-carbonitrile | ||||
Delocalization | Gas phase | PCM | Delocalization | Gas phase | PCM |
s (2)C1-N7 ® s*C4-C5 | 120.13 | 117.79 | s (2)C1-N7 ® s*C2-C3 | 42.55 | 43.18 |
| 0 | 0 | s (2)C1-N7 ® s*C4-C5 | 102.24 | 99.9 |
s (2)C2-C3 ® s*C1-N7 | 140.57 | 140.24 | s (2)C2-C3 ® s*C1-N7 | 131.88 | 134.55 |
s (2)C2-C3 ® s*C4-C5 | 52.46 | 53.38 | s (2)C2-C3 ® s*C4-C5 | 57.14 | 57.56 |
s (2)C2-C3 ® s*C16-N17 | 84.56 | 86.11 | s (2)C2-C3 ® s*C16-N17 | 79.08 | 80.09 |
s (2)C4-C5 ® s*C1-N7 | 52.08 | 51.08 | s (2)C4-C5 ® s*C1-N7 | 67.13 | 64.5 |
s (2)C4-C5 ® s*C2-C3 | 123.64 | 123.31 | s (2)C4-C5 ® s*C2-C3 | 120.34 | 120.17 |
s (1)C16-N17 ® s*C2-C16 | 25.62 | 25.87 | s (1)C16-N17 ® s*C2-C16 | 26.08 | 26.25 |