Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C₆₀ Reveal the Intermolecular Interactions between the Component Molecules

Abstract

The solid-state structures of seven solvates of C 60 (C 60 •4tetrachloroethylene, C 60 •2tetrachloroethylene, C 60 • 3benzene, C 60 •n-pentane, C 60 •diethyl ether, C 60 •chlorobenzene, and C 60 •benzene•dichloromethane) were determined by single-crystal X-ray diffraction at low temperature. At 90 K, the fullerene and solvate components are generally wellordered and do not show the orientational disorder that plagues similar structures determined at room temperature. Interactions between the solvate molecules and the fullerene and between adjacent C 60 molecules were examined and analyzed. Van der Waals and weak charge-transfer interactions are important to help to organize the individual components in these structures. The weak Lewis acid behavior of C 60 , such as when it cocrystallizes with diethyl ether or chlorinated solvents, is apparent. In addition, π-stacking interactions are prevalent. The solvates of C 60 reported here were frequently obtained from attempts to cocrystallize C 60 with another chemical compound. Although the desired cocrystals were never formed, the unincorporated molecules influenced solvate formation.

Recent Advances in Y6‐Based Semiconductors: Performance in Solar Cells, Crystallography, and Electronic Structure

“…Marks and co‐workers reported that spin‐coated Y6 neat films show an average μ e of 2.15×10 −4 cm 2 V −1 s −1 in ambient conditions, similar to the values of IDTTs (10 −5 ∼10 −4 cm 2 V −1 s −1 ) [17] but much lower than those of fullerenes ( μ e >10 −3 cm 2 V −1 s −1 ) [16] . The lower μ e of Y6 than fullerenes can be probably explained by the unique fullerene film microstructure [42] . Yip and co‐workers [35] used the electron‐only device structure ITO/AI/pristine or blend films/LiF/AI, and the hole‐only device structure ITO/PEDOT:PPS/pristine or blend films/MoO 3 /Ag, and determined the mobility by fitting the dark current to the model of a single carrier SCLC.…”

“…[16] The lower μ e of Y6 than fullerenes can be probably explained by the unique fullerene film microstructure. [42] Yip and co-workers [35] used the electron-only device structure ITO/AI/pristine or blend films/LiF/ AI, and the hole-only device structure ITO/PEDOT:PPS/pristine or blend films/MoO 3 /Ag, and determined the mobility by fitting the dark current to the model of a single carrier SCLC. The mobility was calculated from the slope of the J 1/2 -V curves.…”

Rotation of fullerene molecules in the crystal lattice of fullerene/porphyrin: C60 and Sc3N@C80

“…Phase transitions in crystals containing fullerenes were observed for several cases, such as, Li@C 60 /NiOEP, 12 C 60 /S 8 , 13 , C 60 /CS 2 , 14 C 60 /C 6 H 6 , 15 C 60 /C 2 Cl 4 . 16 C 60 /CoOEP was reported more than two decades ago. 17 .…”

Self-Assembly of a Chiral Cubic Three-Connected Net from the High Symmetry Molecules C60 and SnI4

“…Two crystal habits form: black hexagonal crystals of C60(SnI4)2 at the bottom of the jar, and black needle-like crystals on the sides of the jar which have a unit cell corresponding to the C60-pentane intercalation compound C60(C5H12). 37 The amount of C60(C5H12) that crystallizes can be reduced by layering a small amount of benzene on top of 1,2dichlorobenzene before layering pentane.…”