Fig. 2.

Mechanical properties of ligands and MOFs. a DFT analysis of ligands L₁ (red), L₂ (orange), L₃ (green), L₄ (blue), and L₅ (purple). b Evolution of pore volume upon contraction in the open (triangles up) and closed (triangles down) states. c Compression by hydrostatic pressure (open squares correspond to Hg intrusion experiments). d Transition pressures under hydrostatic compression (open circles correspond to Hg intrusion experiments). e, f Free energy profiles of non-interpenetrated MOFs per unit cell. g Structures of non- and double-interpenetrated DUT-151. h Free energy profiles of DUT-151 and DUT-151int. Colour code: DUT-48 (red), DUT-46 (orange), DUT-49 (green), DUT-50 (blue), DUT-151 (purple) and DUT-151int (pink). Closed symbols represent simulation, open symbols experimental data