October 2024

Host-guest recognition is an essential part of supramolecular chemistry which is concerned with the interactions and optimal design of host molecules for specific guest molecules. Here, we modelled a perylene bisimide based macrocycle synthesized in the group of Maria Eugenia Perez-Ojeda that is able to bind fullerenes, which may have future applications in the field of photoelectronic devices or selective transport of fullerenes in liquids, for example.

Our modelling provides insights into the possible structural arrangements of the complex and the interactions between host and guest molecules. The picture shows one possible binding mode, i.e., encapsulation, of the macrocycle fullerene complex (side chains of the macrocycle are omitted for clarity, contact surfaces are highlighted in green). The synthesis, characterization and modelling of the aggregate are carried out at FAU in a collaboration of the groups of Thomas Drewello, Andreas Görling, Dirk Guldi, and Maria Eugenia Perez-Ojeda.

Research group websites:

Görling Group: https://www.chemistry.nat.fau.eu/goerling-group/
Drewello Group: https://www.chemistry.nat.fau.eu/drewello-group/
Guldi Group: https://www.chemistry.nat.fau.eu/guldi-group/
Pérez-Ojeda Group: https://www.chemistry.nat.fau.eu/perez-group/