jo7b00730_si_002.cif (274.98 kB)
Crystallographic Structure Determination of Both [5,6]- and [6,6]-Isomers of Lithium-Ion-Containing Diphenylmethano[60]fullerene
dataset
posted on 2017-05-10, 00:00 authored by Hiroshi Okada, Hiroki Kawakami, Shinobu Aoyagi, Yutaka MatsuoOrganic
functionalization of lithium-ion-containing [60]fullerene,
Li+@C60, was performed by using diphenyl(diazo)methane
as a stable, readily available diazo compound to obtain lithium-ion-containing
[5,6]- and [6,6]-diphenylmethano[60]fullerenes, Li+@C61Ph2. The bis(trifluoromethanesulfonyl)imide (TFSI)
salts of [5,6]- and [6,6]-Li+@C61Ph2 were successfully separated by using a cation exchange column with
eluent containing LiTFSI. Improved separation protocol and high crystallinity
of ionic components in less polar solvents enabled separate crystallization
of each isomer. Both [5,6]-open and [6,6]-closed structures of Li+@C61Ph2 were determined by synchrotron
radiation X-ray crystallography. Elucidating the [5,6]-open methano[60]fullerene
(fulleroid) structure will contribute to materials research on fulleroids.