Inclusion Complexes and Solvates of Buckycatcher, a Versatile Molecular Host with Two Corannulene Pincers

详细信息    查看全文

• 作者：Andrzej Sygula ; Michael Yanney ; William P. Henry ; Frank R. Fronczek ; Alexander V. Zabula ; Marina A. Petrukhina
• 刊名：Crystal Growth & Design
• 出版年：2014
• 出版时间：May 7, 2014
• 年：2014
• 卷：14
• 期：5
• 页码：2633-2639
• 全文大小：360K
• 年卷期：v.14,no.5(May 7, 2014)
• ISSN：1528-7505

文摘

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鈥揷oncave 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鈥揷onvex conformations were found in two of the reported solvates [i.e., 2路0.75(p-xylene) and 2路2PhNO₂]. Three of the studied inclusion complexes with the highest calculated gas-phase binding energies (1,3,5-trinitrobenzene@2, and the previously reported C₆₀@2 and C₇₀@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 脜) expose an impressive flexibility of the buckycatcher tether.