Donneurs (i)

Accepteurs (j)

E⁽²⁾ (kcal/mol)

E_j − E_i (ua)

F_ij (ua)

2SH_BTH

σ (C1 - N12)

σ* (C7 - S14)

6.66

0.95

0.071

π (C5 - C6)

π* (C1 - C2)

20.93

0.26

0.069

LP (1) N12

σ* (C7 - S13)

16.44

0.52

0.083

LP (2) S13

π* (C7 - N12)

25.97

0.24

0.071

2NH2_BTH

σ (C1 - N12)

σ* (C7 - N14)

6.81

1.17

0.080

π (C5 - C6)

π* (C1 - C2)

21.56

0.27

0.070

LP (1) N14

σ* (C7 - N12)

55.56

0.27

0.114

LP (2) S13

π* (C7 - N12)

24.17

0.25

0.072

2-OH_BTH

σ (C1 - N12)

σ* (C7 - O14)

7.91

1.13

0.085

π (C5 - C6)

π* (C1 - C2)

21.51

0.26

0.069

LP (1) N12

σ* (C7 - S13)

17.02

0.54

0.086

LP (2) O14

π* (C7 - N12)

38.35

0.33

0.106

2SCH3_BTH

σ (C1 - N12)

σ* (C7 - S14)

5.95

0.97

0.068

π (C5 - C6)

π* (C1 - C2)

20.80

0.26

0.069

LP (1) N12

σ* (C7 - S13)

16.29

0.52

0.083

LP (2) S14

π* (C7 - N12)

27.10

0.23

0.074