期刊
CRYSTAL GROWTH & DESIGN
卷 14, 期 5, 页码 2633-2639出版社
AMER CHEMICAL SOC
DOI: 10.1021/cg5003176
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资金
- Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-04ER15514]
- National Science Foundation [CHE-1212441]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1212441] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1337594] Funding Source: National Science Foundation
- U.S. Department of Energy (DOE) [DE-FG02-04ER15514] Funding Source: U.S. Department of Energy (DOE)
X-ray crystal structure study of cocrystallites of buckycatcher (2, C60H28) 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 2 with a series of potential guests. However, the unprecedented concave convex conformations were found in two of the reported solvates [i.e., 2 center dot 0.75(p-xylene) and 2 center dot 2PhNO(2)]. Three of the studied inclusion complexes with the highest calculated gas-phase binding energies (1,3,5-trinitrobenzene@ 2, and the previously reported C-60@2 and C-70@2) exhibit the analogous 1:1 supramolecular arrangements in the crystal state. On the other hand, p-xylene and PhNO2 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 angstrom) expose an impressive flexibility of the buckycatcher tether.
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