Donneurs (i)

Accepteurs (j)

E⁽²⁾ (kcal/mol)

E_j − E_i (ua)

F_ij (ua)

2SH_BTH

σ (C1 - N12)

σ* (C7 - S14)

6.60

0.95

0.071

π (C5 - C6)

π* (C1 - C2)

21.13

0.26

0.069

LP (1) N12

σ* (C7 - S13)

15.97

0.53

0.083

LP (2) S13

π* (C7 - N12)

26.61

0.23

0.072

2NH2_BTH

σ (C1 - N12)

σ* (C7 - N14)

6.80

1.22

0.082

π (C 5 - C6)

π* (C1 - C2)

21.50

0.26

0.070

LP (1) N14

σ* (C7 - N12)

41.22

0.29

0.102

LP (2) S13

π* (C7 - N12)

25.47

0.25

0.073

2-OH_BTH

σ (C1 - N12)

σ* (C7 - O14)

7.89

1.13

0.085

π (C5 - C6)

π* (C1 - C2)

21.71

0.26

0.070

LP (1) N12

σ* (C7 - S13)

16.63

0.54

0.086

LP (2) O14

π* (C7 - N12)

39.21

0.33

0.107

2SCH3_BTH

σ (C1 - N12)

σ* (C7 - S14)

5.92

0.97

0.068

π (C5 - C6)

π* (C1 - C2)

21.03

0.26

0.069

LP (1) N12

σ* (C7 - S13)

15.91

0.52

0.082

LP (2) S14

π* (C7 - N12)

27.52

0.23

0.075