Structure-activity relationships of simple molecules adsorbed on CPO-27-Ni metal-organic framework: In situ experiments vs. theory

► Determination of the structure relaxation of CPO-27-Ni MOF upon molecular adsorption. ► Determination of vibrational modes perturbation of MOFs upon molecular adsorption. ► Correlation between structure relaxation and adsorption enthalpies. ► Vibrational modes determination of MOfs with DFT calculations. ► Molecular adsorption enthalpies inside MOfs with DFT calculations.