Complex |
ρb
|
∇2ρb
|
Gb
|
Vb
|
Hb
|
-Gb/Vb
|
E(2)(1) a
|
E(2)(2) a
|
q(PO2F) b
|
Ph-CN…PO2F |
0.0959 |
0.0358 |
0.0744 |
-0.1397 |
-0.0654 |
0.5321 |
114.15 |
5.09 |
-0.193 |
F-Ph-CN…PO2F |
0.0951 |
0.0323 |
0.0725 |
-0.1370 |
-0.0645 |
0.5295 |
111.28 |
5.04 |
-0.190 |
Cl-Ph-CN…PO2F |
0.0949 |
0.0316 |
0.0720 |
-0.1362 |
-0.0641 |
0.5290 |
110.80 |
5.04 |
-0.189 |
Br-Ph-CN…PO2F |
0.0949 |
0.0316 |
0.0720 |
-0.1362 |
-0.0641 |
0.5290 |
110.84 |
5.04 |
-0.189 |
CN-Ph-CN…PO2F |
0.0905 |
0.0204 |
0.0635 |
-0.1219 |
-0.0584 |
0.5210 |
100.73 |
4.90 |
-0.176 |
CH3-Ph-CN…PO2F |
0.0978 |
0.0432 |
0.0786 |
-0.1464 |
-0.0678 |
0.5369 |
118.91 |
5.14 |
-0.200 |
NH2 -Ph-CN…PO2F |
0.1029 |
0.0638 |
0.0896 |
-0.1632 |
-0.0736 |
0.5489 |
142.10 |
3.54 |
-0.216 |