TABLE 5.2.
TS3a
| Bond orbital | Population | Atom | Natural charge | |
|---|---|---|---|---|
| π(C-O2) | 1.592 | O2 | −0.639 | |
| σ (C-N1) | 1.825 | C | +0.777 | |
| σ (C-N2) | 1.943 | N1 | −0.821 | |
| σ (N1-H1) | 1.826 | N2 | −0.858 | |
| σ (N2-H2) | 1.722 | O1 | −1.041 | |
| LP(N1) | 0.000 | |||
| LP(N2) | 1.590 | |||
| LP1(O2) | 1.994 | |||
| LP2(O2) | 1.812 | |||
| LP1(O1) | 1.846 | |||
| LP2(O1) | 1.731 | |||
| LP3(O1) | 1.994 | |||
|
| ||||
| Donor Orbital | Acceptor Orbital | E(2), kcal/mol | E(i) – E(j), a. u. | Fij, a. u. |
|
| ||||
| LP(N2) | π* (C-O2) | 102.18 | 0.23 | 0.137 |
| LP2(O2) | σ* (C-N1) | 44.13 | 0.45 | 0.126 |
| LP2(O2) | σ* (C-N2) | 16.78 | 0.80 | 0.107 |
| LP1(O1) | σ* (N1-H1) | 68.79 | 0.60 | 0.181 |
| LP2(O1) | σ* (N2-H2) | 146.05 | 0.77 | 0.125 |
a
N1 is a proton-acceptor; N2 is a proton-donor; O1 belongs to H2O; O2 is the carbonyl oxygen.