Figure 3.

Binding of CO₂ molecules to SOF-7a as determined by GCMC simulations and DFT calculations (labeled distances are in Å): (a) CO₂ interacting with the amide group in 2 in a parallel position to also form N–H···O hydrogen bonds to 3; (b) CO₂ interacting with the amide group in 2 in a perpendicular position to also form N–H···O hydrogen bonds to 3; (c) CO₂ interacting with the cyano groups in 3 in a parallel position to also form N–H···O hydrogen bonds to 2.