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