Encapsulation and Dynamic Behavior of Methanol and Formaldehyde inside Open‐Cage C60 Derivatives

Abstract

AbstractMethanol (CH3OH) and formaldehyde (H2CO) molecules were inserted into an open‐cage C60 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. 1H NMR spectroscopy, single‐crystal X‐ray diffraction studies, and DFT calculations revealed the orientation of the encapsulated CH3OH and H2CO, both in solution and in the solid state, and the results show that the CH3 group of the CH3OH and the carbonyl group of the H2CO point to the bottom of the cages. Furthermore, the dynamic behavior of the CH3OH and H2CO were studied at the molecular level.