Complex
|
r(N…P)
/ Å
|
∠P-O-O-F
/ degree
|
∠F-P-O-O
/ degree
|
ΔEbin a
/ kcal·mol-1
|
ΔEint a
/ kcal·mol-1
|
Edef a
/ kcal·mol-1
|
Ph-CN…PO2F |
1.924 |
154.71 |
147.40 |
-19.25 |
-26.85 |
7.60 |
F-Ph-CN…PO2F |
1.928 |
154.98 |
147.75 |
-18.84 |
-26.27 |
7.43 |
Cl-Ph-CN…PO2F |
1.930 |
155.04 |
147.82 |
-18.52 |
-25.88 |
7.36 |
Br-Ph-CN…PO2F |
1.930 |
155.04 |
147.82 |
-18.47 |
-25.82 |
7.35 |
CN-Ph-CN…PO2F |
1.954 |
156.30 |
149.37 |
-16.57 |
-23.20 |
6.63 |
CH3-Ph-CN….PO2F |
1.914 |
154.14 |
146.70 |
-20.09 |
-28.07 |
7.98 |
NH2 -Ph-CN…PO2F |
1.889 |
152.65 |
144.89 |
-22.22 |
-31.65 |
9.43 |
HCN…PO2F |
2.097 |
— |
155.77 |
-12.69 |
-16.74 |
4.05 |