Fullerene anions of different sizes and shapes: a 13C NMR and density-functional study.
A combined experimental and theoretical study was conducted on numerous higher fullerene anions with different sizes and shapes, C76-D2, C78-C2v, C78-D3, C84-D2, and C84-D2d. The corresponding fullerenes were reduced by lithium metal to diamagnetic multiply charged anions. The centers of gravity of the 13C NMR spectra of all the multiply charged anions were deshielded, relative to those of the neutral fullerenes. The results of density functional (DFT) computations of the 13C NMR spectra and the molecular orbitals (MOs) of possible polyanion reduction products suggest that hexaanions were the species formed.
Sternfeld
Tamar
T
Department of Organic Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
Thilgen
Carlo
C
Chen
Zhongfang
Z
Siefken
Siefke
S
Schleyer
Paul von Ragué
Pv
Thiel
Walter
W
Diederich
François
F
Rabinovitz
Mordecai
M