Methanol (CH OH) and formaldehyde (H CO) molecules were inserted into an open-cage C derivative with a large opening, under high-pressure and high-temperature conditions in solution. Isolation of their molecular complexes in pure form was achieved by the use of recycling HPLC with Buckyprep columns. H NMR spectroscopy, single-crystal X-ray diffraction studies, and DFT calculations revealed the orientation of the encapsulated CH OH and H CO, both in solution and in the solid state, and the results show that the CH group of the CH OH and the carbonyl group of the H CO point to the bottom of the cages. Furthermore, the dynamic behavior of the CH OH and H CO were studied at the molecular level.
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