6 research outputs found
Inclusion Complexes and Solvates of Buckycatcher, a Versatile Molecular Host with Two Corannulene Pincers
X-ray
crystal structure study of cocrystallites of buckycatcher
(<b>2</b>, C<sub>60</sub>H<sub>28</sub>) demonstrates a remarkable
versatility of the molecular clip to accommodate guest molecules of
various sizes and shapes. As demonstrated by the B97-D calculations,
concave–concave conformation of the clip seems to be preferred
for the gas-phase 1:1 inclusion complexes of <b>2</b> with a
series of potential guests. However, the unprecedented concave–convex
conformations were found in two of the reported solvates [i.e., <b>2</b>·0.75Â(<i>p</i>-xylene) and <b>2</b>·2PhNO<sub>2</sub>]. Three of the studied inclusion complexes with the highest
calculated gas-phase binding energies (1,3,5-trinitrobenzene@<b>2</b>, and the previously reported C<sub>60</sub>@<b>2</b> and C<sub>70</sub>@<b>2</b>) exhibit the analogous 1:1 supramolecular
arrangements in the crystal state. On the other hand, <i>p</i>-xylene and PhNO<sub>2</sub> solvates as well as DDQ/MeCN cocrystallite
exhibit quite different stoichiometries and supramolecular arrangements,
presumably enforced by the crystal packing forces. Dramatic variations
of the intercentroid distances between the central five-membered rings
of the corannulene pincers in the inclusion complexes (from 7.87 to
11.51 Ă…) expose an impressive flexibility of the buckycatcher
tether
Inclusion Complexes and Solvates of Buckycatcher, a Versatile Molecular Host with Two Corannulene Pincers
X-ray
crystal structure study of cocrystallites of buckycatcher
(<b>2</b>, C<sub>60</sub>H<sub>28</sub>) demonstrates a remarkable
versatility of the molecular clip to accommodate guest molecules of
various sizes and shapes. As demonstrated by the B97-D calculations,
concave–concave conformation of the clip seems to be preferred
for the gas-phase 1:1 inclusion complexes of <b>2</b> with a
series of potential guests. However, the unprecedented concave–convex
conformations were found in two of the reported solvates [i.e., <b>2</b>·0.75Â(<i>p</i>-xylene) and <b>2</b>·2PhNO<sub>2</sub>]. Three of the studied inclusion complexes with the highest
calculated gas-phase binding energies (1,3,5-trinitrobenzene@<b>2</b>, and the previously reported C<sub>60</sub>@<b>2</b> and C<sub>70</sub>@<b>2</b>) exhibit the analogous 1:1 supramolecular
arrangements in the crystal state. On the other hand, <i>p</i>-xylene and PhNO<sub>2</sub> solvates as well as DDQ/MeCN cocrystallite
exhibit quite different stoichiometries and supramolecular arrangements,
presumably enforced by the crystal packing forces. Dramatic variations
of the intercentroid distances between the central five-membered rings
of the corannulene pincers in the inclusion complexes (from 7.87 to
11.51 Ă…) expose an impressive flexibility of the buckycatcher
tether