Table 3. Atomic Charges (in the Units of Electronic Charge e) Estimated Using the NBO Analysis at Reactive Atomic Centers in the EQs and the TSs Explored along the Stereoinversion Pathways of Aspartic Acid at the DFT/M06-2X/aug-cc-pVTZ Level of the Theorya.
| species | N(1) | C(2) | H(3) | C(4) | C(5) | H(6) | H(7) | C(8) | O(9) |
|---|---|---|---|---|---|---|---|---|---|
| EQ0 | –0.856 | –0.135 | 0.213 | 0.821 | –0.504 | 0.250 | 0.244 | 0.831 | –0.621 |
| TS0/1 | –0.847 | –0.297 | 0.495 | 0.739 | –0.522 | 0.267 | 0.225 | 0.837 | –0.639 |
| EQ1 | –0.695 | –0.226 | 0.470 | 0.685 | –0.531 | 0.274 | 0.221 | 0.840 | –0.659 |
| TS1 | –0.672 | –0.231 | 0.468 | 0.685 | –0.524 | 0.245 | 0.245 | 0.841 | –0.659 |
| TS0/2 | –0.711 | 0.302 | 0.120 | 0.469 | –0.566 | 0.281 | 0.274 | 0.833 | –0.622 |
| EQ2 | –0.638 | 0.288 | 0.138 | 0.367 | –0.592 | 0.252 | 0.282 | 0.833 | –0.611 |
| TS2 | –0.654 | 0.278 | 0.153 | 0.367 | –0.590 | 0.262 | 0.262 | 0.832 | –0.606 |
| TS0/3 | –0.825 | –0.246 | 0.263 | 0.831 | 0.135 | 0.215 | 0.180 | 0.332 | –0.639 |
| EQ3 | –0.834 | –0.161 | 0.227 | 0.804 | 0.037 | 0.198 | 0.189 | 0.375 | –0.542 |
| TS3/3′ | –0.770 | 0.050 | 0.284 | 0.791 | –0.121 | 0.262 | 0.104 | 0.380 | –0.807 |
| EQ3′ | –0.600 | 0.205 | 0.242 | 0.758 | –0.493 | 0.248 | 0.124 | 0.431 | –0.764 |
| TS3 | –0.568 | 0.195 | 0.250 | 0.759 | –0.488 | 0.250 | 0.157 | 0.759 | –0.588 |
a
The significant values are depicted in bold.