Crystallographic Characterization of the Structure of the Endohedral Fullerene [Er2@C82 Isomer I] with Cs Cage Symmetry and Multiple Sites for Erbium along a Band of Ten Contiguous Hexagons
No Thumbnail Available
Authors
Olmstead, Marilyn M.
de Bettencourt-Dias, Ana
Stevenson, S.
Dorn, Harry C.
Balch, Alan L.
Issue Date
2002
Type
Citation
Language
Keywords
Alternative Title
Abstract
The structure of one of the three previously sepd. isomers of {Er2@C82} was detd. through a single-crystal x-ray structure detn. of the noncovalent adduct, {Er2@C82 Isomer I}.cntdot.{CoII(OEP)}.cntdot.1.4(C6H6).cntdot.0.3(CHCl3). Crystallog. data are given. The C82 cage is identified specifically as the Cs(82:6) isomer (one of nine possible isolated pentagon isomers) from the crystallog. data. The C atoms of the C82 cage were individually identified and refined with only a constraint that required the two halves of the cage to possess similar bond lengths. Although the C cage is well ordered at 113 K, the Er atoms are disordered. The electron d. within the cage of {Er2@C82 Isomer I} was modeled with two major sites with occupancies of 0.35 and 21 other individual Er sites with occupancies ranging from 0.138 to 0.011. These Er sites all reside near the walls of the fullerene and cluster near a band of ten contiguous hexagons that encircles the C cage. Since two other isomers of C82 (C3v(82:8) and C2v(82:9)) have a similar band of ten contiguous hexagons, it is tempting to speculate that the other two known isomers of {Er2@C82} have these cage structures.
Description
Citation
Publisher
License
Copyright Not Evaluated
Journal
Volume
Issue
PubMed ID
ISSN
0002-7863