AI Article Synopsis
- The study analyzes how the size of substituents on aryl groups affects the solid-state structures and packing of fifteen pentaaryl-1-hydro[60]fullerenes.
- These compounds typically have a "badminton shuttlecock" shape, leading many to crystallize in columnar stacks, while others form unique non-stacked arrangements like dimers or layered structures.
- Computational modeling helped identify the optimal shape fit for the molecules, with the best results found for those with large, spherically shaped substituents, confirmed by single-crystal X-ray diffraction which characterized 34 different crystal structures.
Article Abstract
The relationship between the size of the substituents of aryl groups in a series of fifteen 6,9,12,15,18-pentaaryl-1-hydro[60]fullerenes and the solid-state structures and packing motifs of these compounds has been analyzed. Pentaarylfullerenes have a characteristic "badminton shuttlecock" shape that causes several derivatives to crystallize into columnar stacks. However, many pentaarylfullerenes form non-stacked structures with, for example, dimeric, layered, diamondoid, or feather-in-cavity relationships between molecules. Computational modeling gave a qualitative estimate of the best shape match between the ball and socket surfaces of each pentaarylfullerene. The best match was for pentaarylfullerenes with large, spherically shaped para-substituents on the aryl groups. The series of pentaarylfullerenes was characterized by single-crystal X-ray diffraction. A total of 34 crystal structures were obtained as various solvates and were categorized by their packing motifs.
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| http://dx.doi.org/10.1002/chem.201103400 | DOI Listing |
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