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. 2021 Nov 22;60(48):25269-25273.
doi: 10.1002/anie.202110881. Epub 2021 Oct 21.

Unexpected Formation of Metallofulleroids from Multicomponent Reactions, with Crystallographic and Computational Studies of the Cluster Motion

Yanbang Li  1 , Thomas J Emge  1 , Antonio Moreno-Vicente  2 , William P Kopcha  1 , Yue Sun  1 , Iram F Mansoor  1 , Mark C Lipke  1 , Gene S Hall  1 , Josep M Poblet  2 , Antonio Rodríguez-Fortea  2 , Jianyuan Zhang  1
Affiliations

Unexpected Formation of Metallofulleroids from Multicomponent Reactions, with Crystallographic and Computational Studies of the Cluster Motion

Yanbang Li et al. Angew Chem Int Ed Engl. .

Abstract

New multicomponent reactions involving an isocyanide, terminal or internal alkynes, and endohedral metallofullerene (EMF) Lu3 N@C80 yield metallofulleroids which are characterized by mass-spectrometry, HPLC, and multiple 1D and 2D NMR techniques. Single crystal studies revealed one ketenimine metallofulleroid has ordered Lu3 N cluster which is unusual for EMF monoadducts. Computational analysis, based on crystallographic data, confirm that the endohedral cluster motion is controlled by the position of the exohedral organic appendants. Our findings provide a new functionalization reaction for EMFs, and a potential facile approach to freeze the endohedral cluster motion at relatively high temperatures.

Keywords: cluster motion; density functional calculations; endohedral; fullerenes; multicomponent reaction.

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