Jiří Kaleta and Thi Phuong Le from IOCB Prague in collaboration with researchers from University of Milano-Bicocca and University of Pavia studied metal-organic frameworks (MOFs) constructed with a wheel-shaped ligand containing geminal fluorine atoms. The scientists observed remarkable dynamics of dipolar rotors even at very low temperatures of 2 K with practically null activation energy. The inter-rotor dipole-dipole interaction between CF2 groups created a concerted dance of the dipoles mounted on the hypermobile rotors, leading to a very energy-inexpensive correlated mechanism.
Such a large motional freedom evokes the liquid state mobility, although the designed material overcomes liquid-phase properties. Plane-wave density functional theory and molecular dynamics simulations supported the measured results. The research can lead to the design of novel molecular machines with an easy response to chemical and physical stimuli in the solid state.
Read the paper: Perego, J.; Bezuidenhout, C. X.; Bracco, S.; Piva, S.; Prando, G.; Aloisi, C.; Carretta, P.; Kaleta, J.; Phuong Le, T.; Sozzani, P.; Daolio, A.; Comotti, A. Benchmark Dynamics of Dipolar Molecular Rotors in Fluorinated Metal-Organic Frameworks. Angew. Chem. Int. Ed. 2023, 62, e2022158. https://doi.org/10.1002/anie.202215893
