Atomistic computer modelling of chiral pillared clays

摘要

Lattice energy minimisation techniques have been used to study the 2D molecular organisation of [Ru(bpy)_3]~(2+) confined in the interlamellar space of low charged smectites with respect to the stereochemistry of the pillars and the charge distribution within the host. With racemic pillars, faviourable #pi# -stackings lead to clustering of pillars even with homogeneously charged smectites. Long range and/or short range ordering of the isomorphous substitution within the silicate layer strongly influences the interlayer structure, since host-guest interactions are dominated by electrostatics.