TEMPLATE-FRAMEWORK INTERACTIONS IN CHIRAL ALPOS

We report the first computer simulation study of a chiral aluminium ph osphate, GTex2, with stoichiometry [Co(tn)(3)]Al-3(PO4)(4). 2H(2)O whe re tn is 1,3-diaminopropane. The study is designed to elucidate the fa ctors that stabilise these novel chiral materials. To this end, two di fferent models of the intercalating template for the material have bee n considered: one in which only the shape of the template is considere d, and a second in which the shape is supplemented with hydrogen bond interactions. A simple model-a large, charged sphere-was found incapab le of stabilising the AlPO structure. The overlap forces that define t he shape of the template were found to be essential in providing the m echanical stability of the material, but quantitative agreement with t he experimental structure was only found when the hydrogen bond intera ctions were included. Interlayer hydrogen-bonded water was found to pl ay an important role in bridging between the template and the inorgani c layer. Calculations of the IR and inelastic neutron scattering spect ra are also presented.