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A Shape‐Adaptable Organometallic Supramolecular Coordination Cage for the Encapsulation of Fullerenes
Author(s) -
MartínezAgramunt Víctor,
Gusev Dmitry G.,
Peris Eduardo
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201803034
Subject(s) - fullerene , supramolecular chemistry , molecule , cage , nanotechnology , self assembly , chemical physics , materials science , chemistry , crystallography , organic chemistry , mathematics , combinatorics
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 C 70 over C 60 , 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.