Abstract
Density functional theory has been employed to study fullerene C 90 . Structures of all 46 IPR isomers were optimized at the B3LYP/STO-3G level. Geometry optimization for those isomers with relative energies less than 25 kcal/mol were performed using basis sets up to 6-31G, and the 13 C NMR chemical shifts were calculated using the GIAO method. Isomer 45 is the most stable species, while other stable isomers include 28 , 30 , 32 , 35 , 40 and 46 . Comparison between prediction and experiment shows that the reported NMR spectrum likely arises from isomers 35 and 46 instead of isomer 36 and one C 2 isomer.
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