Expanding the World of Endohedral Fullerenes—The Tm3N@C2n (39≤n≤43) Clusterfullerene Family

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Abstract
A new family of endohedral fullerenes, based on an encaged trithulium nitride (Tm3N) cluster, was synthesised, isolated and characterised by HPLC, mass spectrometry, and visible‐NIR and FTIR spectroscopy. Tm3N clusterfullerenes with cages as small as C76 and as large as C88 were prepared and six of them were isolated. Tm3N@C78 is a small clusterfullerene. The two isomers of Tm3N@C80 (I and II) were the most abundant structures in the fullerene soot. Tm3N@C82, Tm3N@C84, and Tm3N@C86 represent a new series of higher clusterfullerenes. All six isolated Tm3N clusterfullerenes were classified as large energy‐gap structures with optical energy gaps between ∼1.2 and ∼1.75 eV. Tm3N@C80 (I) and Tm3N@C80 (II) were assigned to the C80 cages C80:7 (Ih) and C80:6 (D5h). For Tm3N@C78, the analysis pointed to an elliptical carbon cage with C78:1 (D3) or C78:4 (D3h) being the probable structures.