Donors (i)

Type

ED (e)

Acceptors (j)

Type

ED (e)

E² (kcal mol⁻¹)

${\epsilon }_i-{\epsilon }_j$ (a.u)

$F_{i,j}$ (a.u)

Non-compl

compl

Non-compl

compl

Non-compl

compl

Non-compl

compl

Non-compl

compl

C1-C2

σ

1.9700

1.9668

C1-C6

σ*

0.0288

0.0298

3.30

3.79

1.16

1.14

0.055

0.059

C1-C7

0.0626

0.0598

1.98

2.58

1.22

1.22

0.044

0.050

C2-C3

0.0309

0.0313

2.87

3.42

1.22

1.23

0.053

0.058

C1-C7

σ

1.9746

1.9749

C1-C2

σ*

0.0217

0.0227

3.06

3.78

1.31

1.32

0.057

0.063

C1-C6

0.0288

0.0298

1.36

1.73

1.10

1.10

0.035

0.039

C2-C3

0.0309

0.0313

4.73

4.42

1.17

1.18

0.066

0.065

C3-C4

σ

1.9696

1.9706

C2-C9

σ*

0.0302

0.0278

0.51

3.30

0.66

1.13

0.017

0.054

C7-O23

σ

1.9949

1.9956

C1-C2

σ*

0.0217

0.0227

0.82

0.86

1.72

1.69

0.034

0.034

C1-C7

0.0626

0.0598

1.28

1.05

1.57

1.55

0.041

0.037

C7-C8

0.0746

0.0709

0.67

0.74

1.44

1.41

0.028

0.029

C7-O23

π

1.9740

1.9779

C1-C2

π*

0.1681

0.1749

4.32

4.10

0.43

0.42

0.040

0.039