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Sc 3 N@C 68 : Folded Pentalene Coordination in an Endohedral Fullerene that Does Not Obey the Isolated Pentagon Rule
Author(s) -
Olmstead Marilyn M.,
Lee Hon Man,
Duchamp James C.,
Stevenson Steven,
Marciu Daniela,
Dorn Harry C.,
Balch Alan L.
Publication year - 2003
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.200390237
Subject(s) - pentalene , fullerene , pentagon , scandium , crystallography , endohedral fullerene , chemistry , symmetry (geometry) , computational chemistry , inorganic chemistry , molecule , geometry , mathematics , organic chemistry
Breaking the rule : The structure of Sc 3 N@C 68 ⋅[Ni II (OEP)]⋅2 C 6 H 6 has been determined by single‐crystal X‐ray diffraction. The fullerene cage exists as an isomer with D 3 symmetry (see picture), as initially predicted by density functional calculations. The scandium atoms are located over the centers of three pentalene units within the three‐cornered carbon cage, which cannot obey the isolated pentagon rule. OEP=Octaethylporphyrinate.