Atomistic computer modeling of [Ru(bpy)3]2+ and [Ru(phen)3]2+ intercalated into low charged smectites †

Abstract

Lattice energy minimization techniques have been used to study the 2D molecular organization of [Ru(bpy)3]2+ and [Ru(phen)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. The simulation results underline the complexity of the interplay of long range and short range host–guest and guest–guest interactions in controlling the structure of the interlamellar space. With racemic pillars, favourable π 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. The heterogeneity of natural clays rationalises apparently contradicting experimental results on the chiral discrimination by achiral clays.