Department of Chemistry and Biochemistry, University of California, Los Angeles, 607 Charles E. Young Drive East, Los Angeles, CA 90095, USA.
Chemistry. 2012 Jun 11;18(24):7418-33. doi: 10.1002/chem.201103400. Epub 2012 May 9.
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.
已经分析了一系列十五个 6,9,12,15,18-五芳基-1-氢[60] fullerene中芳基取代基的大小与这些化合物的固态结构和堆积模式之间的关系。五芳基富勒烯具有特征的“羽毛球”形状，导致几个衍生物结晶成柱状堆积。然而，许多五芳基富勒烯形成非堆积结构，例如分子之间的二聚体、层状、类金刚石或羽毛在腔内的关系。计算建模对每个五芳基富勒烯的球窝表面之间的最佳形状匹配进行了定性估计。最佳匹配是在芳基上具有大的、球形的对位取代基的五芳基富勒烯。通过单晶 X 射线衍射对五芳基富勒烯系列进行了表征。获得了总共 34 个晶体结构作为各种溶剂化物，并根据其堆积模式进行了分类。
