A Shape‐Adaptable Organometallic Supramolecular Coordination Cage for the Encapsulation of Fullerenes. Issue 55 (6th September 2018)

• Record Type: Journal Article
• Authors: Martínez‐Agramunt, Víctor; Gusev, Dmitry G.; Peris, Eduardo
• Is Part Of: Chemistry. Volume 24:Issue 55(2018)
• Page Start: 14802
• Page End: 14807
• Publication Date: 2018-09-06
• Subjects: fullerene -- host-guest chemistry -- N-heterocyclic carbene -- self-assembly -- supramolecular coordination cage (SSC); Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201803034
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract: The development of three‐dimensional supramolecular coordination complexes (SCCs), with cavities suitable for guest binding, is of great interest because these materials are useful in a large number of applications. Herein, a nickel‐conjoined organometallic molecular prism is described, which has been fully characterized. The X‐ray diffraction structure of the molecule reveals that the cage possesses an internal cavity with a volume of 1028 Å 3, thus suitable for the encapsulation of large 3D‐molecules, such as fullerenes. This cage shows highly selective complexation of C70 over C60, thus being potentially useful for fullerene separation and purification. The combined experimental and computational studies suggest that the complexation process is largely entropically‐driven, and DFT calculations suggest that the cage is flexible and can adapt the size and the shape of the cavity to maximize the face‐to‐face interaction with the fullerenes. Abstract : Metallocage : A nickel‐conjoined organometallic prism cage shows highly selective complexation of C70 over C60 . The supramolecular cage is able to modulate the size of the cavity for adapting to the shape of the fullerene guest.