(A) | (B) | (C) | |||
Donor (i) → Acceptor (j) | E(2) (kcal/mol) | Donor (i) → Acceptor (j) | E(2) (kcal/mol) | Donor (i) → Acceptor (j) | E(2) (kcal/mol) |
σ*(O12-C13) → σ*(N14-N15) | 12.18 | σ(O19-Ni20) → σ*(Ni20-O21) | 10.74 | π(C4-C5) → π*(C1-C6) | 21.43 |
π*(C11-N15) → π*(C3-C4) | 30.55 | σ(O19-Ni20) → σ*(Ni20-N36) | 150.10 | π(C4-C5) → LP (1) C3 | 37.28 |
π(C3-C4) → π*(C11-N15) | 17.89 | σ(O19-Ni20) → σ*(N15-Ni20) | 133.48 | π(C26-C27) → π*(C24-C25) | 15.19 |
π(C3-C4) → LP*(1)C2 | 27.71 | σ(Ni20-O21) → σ*(O19-Ni20) | 10.74 | π(C26-C27) → LP*(1)C22 | 48.95 |
π(C32-N36) → π*(C34-N35) | 52.21 | σ(Ni20-O21) → σ*(Ni20-N36) | 131.19 | π(C24-C25) → *(C26-C27) | 21.52 |
π(C32-N36) → π*(C23-C24) | 29.60 | σ(Ni20-O21) → σ*(N15-Ni20) | 147.69 | π(C24-C25) → LP(1)C23 | 37.96 |
π(C25-C26) → π*(C23-C24) | 13.72 | π(C4-C5) → LP (1) C3 | 38.48 | π(C1-C6) → LP*(1)C2 | 48.35 |
π(C23-C24) → π*(C32-N36) | 17.25 | π(C3-C4) → π*(C1-C6) | 21.22 | LP*(8) Zn20 → LP*(9) Zn20 | 19.05 |
π(C23-C24) → LP*(1)C22 | 27.64 | π(C32-N36) → LP(1)C23 | 10.25 | LP*(1) C22 → π*(C26-C27) | 50.08 |
π(C1-C6) → LP*(1)C2 | 25.61 | π(C26-C27) → π*(C24-C25) | 15.24 | LP*(1) C2 → π*(C1-C6) | 49.08 |
LP*(1) C22 → π*(C23-C24) | 30.79 | π(C26-C27) → LP*(1)C22 | 50.02 | LP(3) O21 → LP*(1) C22 | 113.46 |
LP*(1) C2 → π*(C3-C4) | 30.92 | π(C24-C25) → π*(C26-C27) | 21.22 | LP(3) O19 → LP*(1) C2 | 117.47 |
LP*(1) C2 → π*(C1-C6) | 24.48 | π(C24-C25) → LP(1)C23 | 38.48 | LP(2) O43 → LP*(9) Zn20 | 20.87 |
LP(3) O21 → LP*(7) Cu20 | 12.16 | π(C1-C6) → π*(C4-C5) | 15.24 | LP(2) O43 → LP*(6) Zn20 | 15.00 |
LP(3) O21 → LP*(6) Cu20 | 19.17 | π(C1-C6) → LP*(1)C2 | 50.01 | LP(2) O40 → LP*(9) Zn20 | 18.02 |
LP(3) O21 → LP*(5) Cu20 | 20.35 | π(C13-N14) → π*(C11-N15) | 10.02 | LP(2) O33 → π*(C34-N35) | 35.83 |
LP(3) O19 → LP*(7) Cu20 | 11.14 | π(C11-N15) → LP (1) C3 | 10.25 | LP(2) O33 → π*(C32-N36) | 34.31 |
LP(3) O19 → LP*(6) Cu20 | 14.68 | LP*(1) C2 → π*(C1-C6) | 48.39 | LP(2) O21 → LP*(8) Zn20 | 17.38 |
LP(3) O19 → LP*(5) Cu20 | 20.87 | LP*(1) C22 → π*(C26-C27) | 48.38 | LP(2) O21 → LP*(7) Zn20 | 17.72 |
LP(3) O19 → LP*(1) C2 | 10.18 | LP(2) O19 → LP*(1) C2 | 105.66 | LP(2) O21 → LP*(6) Zn20 | 25.55 |
LP(2) O33 → π*(C34-N35) | 17.60 | LP(2) O12 → π*(C13-N14) | 36.07 | LP(2) O12 → π*(C13-N14) | 37.01 |
LP(2) O33 → π*(C32-N36) | 17.80 | LP(2) O12 → π*(C11-N15) | 35.34 | LP(2) O12 → π*(C11-N15) | 33.79 |
LP(2) O21 → LP*(1) C22 | 39.73 | LP(2) O33 → π*(C34-N35) | 36.09 | LP(1) N36 → LP*(7) Zn20 | 18.69 |
LP(2) O19 → LP*(1) C2 | 27.70 | LP(2) O33 → π*(C32-N36) | 35.35 | LP(1) N36 → LP*(6) Zn20 | 29.31 |
LP(2) O12 → π*(C13-N14) | 18.17 | LP(1) N16 → π*(C13-N14) | 48.29 | LP(1) N16 → π*(C13-N14) | 47.36 |
LP(2) O12 → π*(C11-N15) | 17.47 | LP(1) N14 → σ*(O12-C13) | 10.59 | LP(1) N15 → LP*(7) Zn20 | 21.10 |
LP(1) O19 → LP*(7) Cu20 | 10.00 | LP(1) C3 → π*(C4-C5) | 64.04 | LP(1) N15 → LP*(6) Zn20 | 27.96 |
LP(1) N37 → π*(C34-N35) | 22.71 | LP(1) C3 → π*(C11-N15) | 138.81 | LP(1) C3 → π*(C4-C5) | 66.03 |
LP(1) N36 → LP*(8) Cu20 | 14.99 | LP(1) C3 → LP*(1) C2 | 1913.34 | LP(1) C3 → π*(C11-N15) | 120.93 |
LP(1) N36 → LP*(6) Cu20 | 25.14 | LP(1) N37 → π*(C34-N35) | 48.27 | LP(1) C3 → LP*(1) C2 | 1563.95 |
LP(1) N36 → LP*(5) Cu20 | 10.74 | LP(1) N35 → σ*(O33-C34) | 10.58 | LP(1) C23 → π*(C32-N36) | 115.47 |
LP(1) N16 → π*(C13-N14) | 24.43 | LP(1) C23 → π*(C32-N36) | 138.73 | LP (2) O19 → LP*(8) Zn20 | 15.93 |
LP(1) N15 → LP*(8) Cu20 | 13.57 | LP(1) C23 → π*(C24-C25) | 64.04 | LP (2) O19 → LP*(7) Zn20 | 16.46 |
LP(1) N15 → LP*(6) Cu20 | 24.14 | LP(1) C23 → LP*(1) C22 | 1912.27 | LP (2) O19 → LP*(6) Zn20 | 24.39 |
LP(1) C5 → π*(C1-C6) | 32.92 | LP (2) O21 → LP*(1) C22 | 104.60 | LP (1) N37 → π*(C34-N35) | 43.46 |
LP(1) C5 → π*(C3-C4) | 49.50 | LP (1) N35 → σ*(O43-H45) | 14.28 | LP (1) C23 → π*(C24-C25) | 66.20 |
LP(1) C27 → π*(C25-C26) | 41.35 | LP (1) N14 → σ*(O40-H41) | 14.36 | LP (1) C23→ LP*(1) C22 | 1521.47 |