Abstract: 1,3-Dipolar cycloaddition of azomethine ylide prepared via the reaction between lucine and aldehyde to C₆₀ gave rise to a new C₆₀-pyrrolidine derivative C₆₆ NH₁₃. The molecular structure was identified and characterized by FTIR, UV Vis, ¹H NMR, LD TOFMSand elementary analysis. Semiempirical method AM1 was employed to study the structures of the two possible isomers [6,6] and [6,5] isomers. The calculation results indicate that [6,6] isomer is more stable than[6,5] isomer, and both isomers have C₁ symmetry. The electronic spectra of both isomers were caculated based on the optimized geometries, and the calculated spectrum of [6,6] isomer is in good agreement with our experimental results, which also indicates that [6,6] isomer was obtained in our experiment. The reason for red shift of the spectra has also been discussed theoretically.

Key words: C₆₀ lucine derivative, AM1, INDO/CI, UV Vis spectra