Metal hexacarbonyls (O) entrapped in zeolite cages : electrostatic field and intermolecular vibrational interactions

The location of adsorption sites of M(CO)6 (M=Cr,Mo,W) in faujasite-type zeolites have been investigated by simulation studies. Atom-atom potentials are used to model the zeolite framework and M(CO)6 interactions. At low coverage, the molecular modelling is in good agreement with the DRIFTS experiments and evidences the intracavity electrostatic field effect. At high coverage the intermolecular interactions within the zeolite have been detected by Raman spectroscopy.