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Synthesis and Structure of LaSc 2 N@ C s (hept)‐C 80 with One Heptagon and Thirteen Pentagons
Author(s) -
Zhang Yang,
Ghiassi Kamran B.,
Deng Qingming,
Samoylova Nataliya A.,
Olmstead Marilyn M.,
Balch Alan L.,
Popov Alexey A.
Publication year - 2015
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201409094
Subject(s) - metallofullerene , fullerene , crystallography , chemistry , carbon fibers , yield (engineering) , materials science , organic chemistry , composite number , metallurgy , composite material
The synthesis and single‐crystal X‐ray structural characterization of the first endohedral metallofullerene to contain a heptagon in the carbon cage are reported. The carbon framework surrounding the planar LaSc 2 N unit in LaSc 2 N@C s (hept)‐C 80 consists of one heptagon, 13 pentagons, and 28 hexagons. This cage is related to the most abundant I h ‐C 80 isomer by one Stone–Wales‐like, heptagon/pentagon to hexagon/hexagon realignment. DFT computations predict that LaSc 2 N@C s (hept)‐C 80 is more stable than LaSc 2 N@D 5h ‐ C 80 , and suggests that the low yield of the heptagon‐containing endohedral fullerene may be caused by kinetic factors.