Invited Paper: Theoretical Studies on Molecular Recognition and Self-Assembly

Supramolecular chemistry now has become a central part of the research activities. Basically, it mostly concerns molecular recognition and self aggregation by non-covalent weak intermolecular interactions, such as hydrogen bonding, π-π stacking, and van der Waals interactions. The computational applications on such large systems are limited for their structural complexity. Several examples of the computational approaches to understand molecular recognition and self-aggregation are discussed. Firstly, bifunctional (fluorescence and visible light absorption) anion sensing mechanism is supported by the DFT calculations. Secondly, an experimentally observed selective recognition of Cu2+ by an azobenzene-appended receptor, which can exhibit Cu2+ selectivity by color change, is discussed based on computational approach. Finally, the intermolecular interaction, which is useful for predicting the self-assembled structures, can be understood by replicating the monomer unit and manipulating the translation and rotation.