Inclusion complexes of buckycatcher with C(60) and C(70).

  title={Inclusion complexes of buckycatcher with C(60) and C(70).},
  author={Christian M{\"u}ck‐Lichtenfeld and Stefan Grimme and Lesya O. Kobryn and Andrzej Sygula},
  journal={Physical chemistry chemical physics : PCCP},
  volume={12 26},
The dispersion corrected B97-D functional studies find a previously overlooked conformer of the buckycatcher C(60)H(28) (2) exhibiting intramolecular pi-pi stacking of its corannulene pincers to represent a global potential energy minimum conformation. B97-D/TZVP calculated geometry of C(60)@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 C(60)@2 complex is… 

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