Donor(i) | Type | Ed/e | Acceptor(j) | Type | Ed/e | E(2)a (kJ・mol−1) | E(i)-E(j)b(a.u) | f(I,j)c(a.u) |
C1-C2 | σ | 1.98898 | N11-H12 | σ* | 0.01847 | 2.68 | 1.05 | 0.047 |
C1-N11 | σ | 1.98586 | C3-C4 | σ* | 0.03966 | 4.34 | 1.18 | 0.064 |
C1-H13 | σ | 1.98923 | C2-H21 | σ* | 0.02002 | 1.60 | 0.97 | 0.035 |
C1-H20 | σ | 1.98675 | C3-N11 | σ* | 0.04973 | 1.59 | 0.95 | 0.035 |
C2-N10 | σ | 1.98133 | C3-C4 | σ* | 0.03966 | 8.65 | 1.14 | 0.089 |
C2-H14 | σ | 1.98369 | C3-N10 | σ* | 0.23563 | 1.74 | 0.55 | 0.029 |
C2-H21 | σ | 1.97896 | C3-N10 | σ* | 0.23563 | 2.00 | 0.55 | 0.031 |
C3-C4 | σ | 1.97168 | C2-N10 | σ* | 0.01298 | 2.98 | 1.03 | 0.050 |
σ | 1.97168 | C3-N10 | σ* | 0.01771 | 2.23 | 1.28 | 0.048 | |
σ | 1.97168 | C4-C5 | σ* | 0.02151 | 2.21 | 1.23 | 0.047 | |
σ | 1.97168 | C4-C7 | σ* | 0.02205 | 2.27 | 1.23 | 0.047 | |
C3-N10 | σ | 1.98849 | C3-C4 | σ* | 0.03966 | 2.77 | 1.33 | 0.055 |
C3-N10 | σ | 1.93659 | C2-H14 | σ* | 0.01479 | 2.86 | 0.78 | 0.043 |
σ | 1.93659 | C2-H21 | σ* | 0.02002 | 3.53 | 0.77 | 0.047 | |
σ | 1.93659 | C4-C7 | σ* | 0.37095 | 7.54 | 0.34 | 0.049 | |
C4-C5 | σ | 1.97274 | C3-C4 | σ* | 0.03966 | 2.46 | 1.16 | 0.048 |
σ | 1.97274 | C3-N11 | σ* | 0.04973 | 2.55 | 1.12 | 0.048 | |
σ | 1.97274 | C4-C7 | σ* | 0.02205 | 3.83 | 1.25 | 0.062 | |
σ | 1.97274 | C5-C6 | σ* | 0.01431 | 2.35 | 1.27 | 0.047 | |
C4-C7 | σ | 1.97515 | C3-C4 | σ* | 0.03966 | 2.28 | 1.17 | 0.046 |
σ | 1.97515 | C3-N10 | σ* | 0.01771 | 2.05 | 1.31 | 0.046 | |
| σ | 1.97515 | C4-C5 | σ* | 0.02151 | 3.79 | 1.26 | 0.062 |
σ | 1.97515 | C7-C9 | σ* | 0.01479 | 2.59 | 1.27 | 0.051 | |
| σ | 1.97515 | C9-H19 | σ* | 0.01209 | 2.16 | 1.17 | 0.045 |
C4-C7 | σ | 1.65029 | C3-N10 | σ* | 0.23563 | 16.97 | 0.30 | 0.065 |
| Σ | 1.65029 | C5-C6 | σ* | 0.29661 | 19.17 | 0.29 | 0.067 |
| σ | 1.65029 | C8-C9 | σ* | 0.32715 | 19.81 | 0.28 | 0.067 |
C5-C6 | σ | 1.98034 | C3-C4 | σ* | 0.03966 | 3.50 | 1.52 | 0.065 |
| σ | 1.98034 | C4-C5 | σ* | 0.02151 | 2.82 | 1.27 | 0.053 |
| Σ | 1.98034 | C6-C8 | σ* | 0.01603 | 2.52 | 1.27 | 0.050 |
| σ | 1.98034 | C8-H17 | σ* | 0.01217 | 2.29 | 1.17 | 0.046 |
C5-C6 | σ | 1.65967 | C4-C7 | σ* | 0.37095 | 19.94 | 0.28 | 0.067 |
| σ | 1.65967 | C8-C9 | σ* | 0.32715 | 21.05 | 0.28 | 0.069 |
C5-H15 | σ | 1.98061 | C4-C7 | σ* | 0.02205 | 4.31 | 1.08 | 0.061 |
| σ | 1.98061 | C6-C8 | σ* | 0.01603 | 3.65 | 1.09 | 0.056 |
C6-C8 | σ | 1.98120 | C5-C6 | σ* | 0.01431 | 2.54 | 1.28 | 0.051 |
| σ | 1.98120 | C5-H15 | σ* | 0.01359 | 2.31 | 1.19 | 0.047 |
| σ | 1.98120 | C8-C9 | σ* | 0.01572 | 2.43 | 1.27 | 0.050 |
C6-H16 | σ | 1.98266 | C4-C5 | σ* | 0.02151 | 3.80 | 1.09 | 0.058 |