The intramolecular vibrational dynamics of mer-tris(8-hydroxyquinoline)aluminium(III)

Computer simulation is a powerful tool for the analysis of the infrared (IR) and Raman spectra when supported by accurate calculations of the molecular vibrational properties. In fact, it allows the assignment of the vibrational features to the internal phonons and a complete characterization of the spectra. An accurate investigation of the normal modes of an organometallic molecule can also elucidate how the fragments participate in each vibration and which interaction forces contribute to the whole vibrational dynamics of complex systems. The case of tris(8-hydroxyquinoline)aluminium(III) in crystalline β-phase is considered to point out the relevant effects of the interactions among the fragments.