Benchmark Dynamics of Dipolar Molecular Rotors in Fluorinated Metal‐Organic Frameworks

Jacopo Perego,Charl X. Bezuidenhout,Silvia Bracco,Sergio Piva,Giacomo Prando, Cristian Aloisi,Pietro Carretta,Jiri Kaleta, Thi Phuong Le,Piero Sozzani,Andrea Daolio,Angiolina Comotti

Angewandte Chemie（2023）

Univ Milano Bicocca | Univ Pavia | Czech Acad Sci

Cited 7|Views21

Abstract

AbstractFluorinated Metal‐Organic Frameworks (MOFs), comprising a wheel‐shaped ligand with geminal rotating fluorine atoms, produced benchmark mobility of correlated dipolar rotors at 2 K, with practically null activation energy (Ea=17 cal mol−1). 1H T1 NMR revealed multiple relaxation phenomena due to the exchange among correlated dipole‐rotor configurations. Synchrotron radiation X‐ray diffraction at 4 K, Density Functional Theory, Molecular Dynamics and phonon calculations showed the fluid landscape and pointed out a cascade mechanism converting dipole configurations into each other. Gas accessibility, shown by hyperpolarized‐Xe NMR, allowed for chemical stimuli intervention: CO2 triggered dipole reorientation, reducing their collective dynamics and stimulating a dipole configuration change in the crystal. Dynamic materials under limited thermal noise and high responsiveness enable the fabrication of molecular machines with low energy dissipation and controllable dynamics.

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Key words

Crystal Engineering,Fluorine,Metal Organic Frameworks,Molecular Dynamics,Molecular Rotor

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