Dynamics of water and template molecules in the interlayer space of a layered aluminophosphate. Experimental inelastic neutron scattering spectra andmolecular dynamics simulated spectra

We report an inelastic neutron scattering (INS) study of a templated layere d chiral aluminophosphate: [Co(tn)(3)]Al3P4O16 . 2H(2)O [tn is 1,3-diaminop ropane, NH2(CH2)(3)NH2]. A detailed assignment of the experimental vibratio nal spectrum in the range 0-1000 cm(-1) has been made with the aid of molec ular dynamics (MD) and density functional theory (DFT) calculations. We dis cuss the dynamics of interlayer water and template molecules (200-1000 cm(- 1)) and correlated phonon modes (16-150 cm(-1)) of the aluminophosphate lat tice and the interlayer species, and thereby infer some of the factors that stabilise this material.