Theoretical study of the guest center dot center dot center dot guest interactions of cobaltocene intercalated in metal sulfides

The interaction between neighboring cobaltocene molecules is studied by mea ns of density functional B3LYP and semiempirical PM3(tm) calculations, usin g bimolecular and heptamolecular aggregates. These calculations provide int eresting information on the effect that guest...guest interactions may have on the orientation of intercalated metallocenes and may also be relevant f or the study of the packing motifs in the crystals of unsubstituted metallo cenes, as revealed by a structural database analysis.