Metal Atoms (Li, Na, and K) Tuning the Configuration of Pyrrole for the Selective Recognition of C₆₀

Host-guest structure assembly is significant in the recognition of molecules, and the fullerene-based host-guest structure is a convenient method to determine the structures of fullerenes of which recognition is with many difficulties in experiments. Here, with density functional theory calculations, we designed several crown-shaped pyrrole-based hosts tuned by doping metal atoms (Li, Na, and K) for the effective recognition of C₆₀ with modest interaction between the host and guest. Binding energy calculations showed an enhanced interaction of the concave-convex host-guest system with the doped metal atoms, enabling the selective recognition of C₆₀. The electrostatic interaction between the host and guest was studied by the natural bond order charge analysis, reduced density gradient, and electrostatic potential. Furthermore, the UV-vis-NIR spectra of host-guest structures were simulated to give guidance on the release of the fullerene guest. With much expectation, this work would give a new strategy to design new hosts for effectively recognizing much more fullerene molecules with modest interaction and would be useful for the assembly involving fullerenes.