Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions†
Abstract
The geometries and binding energies of a recent buckyball tweezers (C60H28) and its supramolecular complexes are investigated using recently developed density functionals (M06-L and M06-2X) that include an accurate treatment of medium-range correlation energy. The pincer part of the tweezers, corannulene, has a strong attractive interaction with C60. However, due to the entropy penalty, the calculated gas-phase free energy of association of the C60@corannulene supramolecule is positive 3.5 kcal mol−1; and this entropy penalty explains why it is difficult to observe C60@corannulene supramolecule experimentally. By using a π-extended tetrathiafulvalene (TTF), in particular
- This article is part of the themed collection: Stacking interactions