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Issue 26, 2010
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Inclusion complexes of buckycatcher with C60 and C70

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The dispersion corrected B97-D functional studies find a previously overlooked conformer of the buckycatcher C60H28 (2) exhibiting intramolecular π–π stacking of its corannulene pincers to represent a global potential energy minimum conformation. B97-D/TZVP calculated geometry of C60@2 supramolecular assembly is in excellent agreement with the X-ray structure, slightly better than the previously reported M06-L results. In contrast, our calculated binding energy of C60@2 complex is dramatically higher than both M05-2X and M06-2X results and we conclude that the latter numbers are grossly underestimated. The lack of specificity of the buckycatcher for molecular recognition of C60vs. C70 fullerenes is predicted by our calculations and confirmed by the NMR titration experiment which provides the equilibrium constant of 6800 ± 400 M−1 for association of C70 with C60H28 which is only slightly lower than the previously reported association constant of C60@2 assembly.

Graphical abstract: Inclusion complexes of buckycatcher with C60 and C70

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The article was received on 08 Dec 2009, accepted on 25 Mar 2010 and first published on 01 Jun 2010

Article type: Paper
DOI: 10.1039/B925849C
Phys. Chem. Chem. Phys., 2010,12, 7091-7097

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    Inclusion complexes of buckycatcher with C60 and C70

    C. Mück-Lichtenfeld, S. Grimme, L. Kobryn and A. Sygula, Phys. Chem. Chem. Phys., 2010, 12, 7091
    DOI: 10.1039/B925849C

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