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A fullerene–carbene adduct as a crystalline molecular rotor : remarkable behavior of a spherically-shaped rotator

A fullerene–carbene adduct as a crystalline molecular rotor : remarkable behavior of a spherically-shaped rotator

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LORBACH, Andreas, Emily MAVERICK, Abel CARRERAS, Pere ALEMANY, Guang WU, Miguel A. GARCIA-GARIBAY, Guillermo C. BAZAN, 2014. A fullerene–carbene adduct as a crystalline molecular rotor : remarkable behavior of a spherically-shaped rotator. In: Physical Chemistry Chemical Physics : PCCP. 16(25), pp. 12980-12986. ISSN 1463-9076. eISSN 1463-9084. Available under: doi: 10.1039/c4cp01036a

@article{Lorbach2014fulle-39245, title={A fullerene–carbene adduct as a crystalline molecular rotor : remarkable behavior of a spherically-shaped rotator}, year={2014}, doi={10.1039/c4cp01036a}, number={25}, volume={16}, issn={1463-9076}, journal={Physical Chemistry Chemical Physics : PCCP}, pages={12980--12986}, author={Lorbach, Andreas and Maverick, Emily and Carreras, Abel and Alemany, Pere and Wu, Guang and Garcia-Garibay, Miguel A. and Bazan, Guillermo C.} }

Garcia-Garibay, Miguel A. Lorbach, Andreas Wu, Guang Maverick, Emily Lorbach, Andreas Alemany, Pere 2017-06-13T09:25:19Z Carreras, Abel Wu, Guang A fullerene–carbene adduct as a crystalline molecular rotor : remarkable behavior of a spherically-shaped rotator Bazan, Guillermo C. Carreras, Abel Maverick, Emily Garcia-Garibay, Miguel A. Alemany, Pere eng terms-of-use Bazan, Guillermo C. 2017-06-13T09:25:19Z A new fullerene structure was recently obtained from the reaction of a Lewis basic N-heterocyclic carbene (NHC) and the Lewis acidic C<sub>60</sub>. The molecular features of the zwitterionic adduct can be described as a molecular rotor with the fullerene cage acting as the rotator that spins about one distinct axis given by its C-C single bond linkage with the imidazolium heterocycle stator. A detailed structural analysis of the compound by means of single-crystal X-ray diffraction (XRD) revealed significant differences in the packing motifs of solvent-free and solvent-containing crystals. Variable temperature single-crystal XRD experiments (80 K ≤ T ≤ 480 K) carried out to investigate the rotational dynamics of the fullerene group in the higher quality solvent-free structure revealed atomic displacement parameters consistent with fast rotation of the highly symmetric fullerene in the solid state, whereas the imidazolium unit remains in a fixed position and therefore represents the stator. DFT and semiempirical calculations were applied to get insight into the profile of the rotational potential of the fullerene unit, particularly considering interactions with the neighboring molecules in the crystal lattice. The results indicate that the crystal environment leads to the presence of one lowest energy minimum that is connected to seven others that are slightly higher in energy through rotational barriers of approximately 1.5-2.5 kcal mol(<sup>-1</sup>). 2014

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