Theoretical study of the guest⋯guest interactions of cobaltocene intercalated in metal sulfides

Abstract

The interaction between neighboring cobaltocene molecules is studied by means of density functional B3LYP and semiempirical PM3(tm) calculations, using bimolecular and heptamolecular aggregates. These calculations provide interesting information on the effect that guest⋯guest interactions may have on the orientation of intercalated metallocenes and may also be relevant for the study of the packing motifs in the crystals of unsubstituted metallocenes, as revealed by a structural database analysis.