Structures and electronic properties of metal organic frameworks: DFT and ab initio FMO calculations for model systems

This figure shows the change in interaction energies (IEs) (kcal/mol) between the components of MIL101(Al) model induced by the NH2 introduction into organic ligand BDC; the difference in IEs between MIL101-NH2-near and MIL101-4NH2 evaluated by ab initio FMO calculations. The NH2 introduction enhances significantly the attractive interactions between the Al ions and the organic ligands in the MIL101(Al) framework.