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Review
. 2020 Jun 16;11(26):6642-6652.
doi: 10.1039/d0sc02507k. eCollection 2020 Jul 14.

Noble gas endohedral fullerenes

Said Jalife  1 , Jessica Arcudia  1 , Sudip Pan  2 , Gabriel Merino  1
Affiliations
Review

Noble gas endohedral fullerenes

Said Jalife et al. Chem Sci. .

Abstract

This review focuses on the available experimental and theoretical investigations on noble gas (Ng) endohedral fullerenes, addressing essential questions related to the mutual effects that confinement of one or more Ng atoms induces on the electronic structure, bonding, and different properties of fullerenes. It also summarizes the different contributions to the mechanisms of formation and decomplexation, the reactivity towards Diels-Alder cycloaddition reactions, the chemical bonding situation of Ng endohedral fullerenes, and the interactions that dominate within these systems.

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Figures

Fig. 1
Fig. 1. (a) Free C60 and endohedral (b) Ng@C60 and (c) Ng2@C60.
Fig. 2
Fig. 2. (a) C60 with an open window and (b) encapsulating Ng atom by molecular surgery in C60.
Fig. 3
Fig. 3. (a) X-ray structures of He@C60·{NiII(OEP)}2 and (b) (0.09Kr@C60/0.91C60)·{NiII(OEP)}·2C6H6.
Fig. 4
Fig. 4. Atomic structure of (a) C6 on C60, and (b) C7, (c) C8 on C58, respectively.
Fig. 5
Fig. 5. Snapshots at different time steps of He2@C60 system. Time in fs.
Fig. 6
Fig. 6. Molecular graph of Ne@C60, He@adam, and He2@C20H20. The plot of the Laplacian of electron density for the latter complex is also given. Spheres in red, yellow, and green are the bond, ring, and cage critical points.
Fig. 7
Fig. 7. Shape of the most important deformation density, Δρ(1) of Xe2@C60 and He2@C20H20 corresponding to ΔEorb(1) in kcal mol–1 and the associated fragment orbitals at the BP86-D3(BJ)-ZORA/TZ2P level. The eigenvalues νn give the size of the charge migration in e. The direction of the charge flow of the deformation densities is red → blue.
Fig. 8
Fig. 8. (a) Diels–Alder adducts between He@C60 and Xe@C60 with 9,10-dimethylanthracene (DMA). (b) Diels–Alder adducts between Ng@C60 and Ng2@C60 (Ng = He–Xe) with 1,3-cis-butadiene.
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