(b) Lp(N) σ*(P-O)
Figure 7 . Schematic diagrams of the orbital interactions in
Ph-CN…PO2F complex at the at the
B3LYP-D3/6-311+G** level.
3.2 Cooperative Effect Between pnicogen bond and
halogen/triel
bond
3.2.1 MEPs analysis
The MEP maps of the selected monomers in forming the ternary complexes
X…CN-Ph-CN…PO2F and
Y…Br-Ph-CN…PO2F for X=F2,
Cl2, Br2, FCl, FBr, BrCl, FCN, ClCN,
BrCN, BH3, BF3, and
Y=NH3, NH2CH3,
NHCH2, HCN are depicted in Figure 1 and Figure S1.
Table 4. The results of electrostatic potential analysis of the
monomers and corresponding binary complexes (unit:
kcal·mol-1) a