Table 2.
QTAIM atomic charges (e) of atoms in each model. For atom labeling, see Figure 1 a. For model definition, see Figure 10. The isolated anion and the QM/MM models do not include explicit K cations, but there are two symmetry‐independent ones in the crystal structure (CC and XCW models).
|
Atom |
G (w/o K) |
G (w K) |
S (w/o K) |
S (w K) |
C |
P |
CC |
XCW |
|---|---|---|---|---|---|---|---|---|
|
O1 |
−0.875 |
−0.852 |
−0.903 |
−0.898 |
−0.899 |
−0.907 |
−0.928 |
−1.140 |
|
O2 |
−1.212 |
−1.227 |
−1.257 |
−1.247 |
−1.267 |
−1.303 |
−1.346 |
−1.266 |
|
O3 |
−1.216 |
−1.230 |
−1.256 |
−1.245 |
−1.258 |
−1.304 |
−1.276 |
−1.389 |
|
O4 |
−1.151 |
−1.133 |
−1.193 |
−1.192 |
−1.222 |
−1.277 |
−1.225 |
−1.276 |
|
N1 |
−1.105 |
−1.126 |
−1.153 |
−1.152 |
−1.201 |
−1.165 |
−1.185 |
−1.563 |
|
C1 |
0.356 |
0.359 |
0.356 |
0.357 |
0.360 |
0.382 |
0.398 |
0.325 |
|
C2 |
0.335 |
0.364 |
0.341 |
0.346 |
0.349 |
0.390 |
0.377 |
0.637 |
|
C3 |
1.668 |
1.581 |
1.627 |
1.611 |
1.614 |
1.650 |
1.724 |
1.820 |
|
C4 |
1.350 |
1.404 |
1.409 |
1.412 |
1.393 |
1.407 |
1.500 |
1.583 |
|
H1 |
0.052 |
0.043 |
0.071 |
0.074 |
0.068 |
0.094 |
0.053 |
−0.010 |
|
H2 |
0.029 |
0.072 |
0.066 |
0.072 |
0.063 |
0.084 |
0.053 |
0.150 |
|
H3 |
0.387 |
0.396 |
0.445 |
0.446 |
0.506 |
0.495 |
0.457 |
0.647 |
|
H4 |
0.384 |
0.409 |
0.448 |
0.449 |
0.495 |
0.456 |
0.435 |
0.569 |
|
K |
– |
0.940 |
– |
0.968 |
– |
– |
0. 960/ 0. 971 |
0.925/ 0.957 |