含三苯胺类富勒烯吡咯烷衍生物的合成、表征及理论计算

N-Methyl-2-（4-N,N-diphenylaminophenyl）fulleropyrrolidine and N-methyl-2-（4-di-p-tolylaminophenyl）fulleropyrrolidine were synthesized via the 1,3-dipolar cycloaddition reactions under microwave irradiation. The molecular structures were identified and characterized by MS, UV-Vis, FT-IR, ^1H NMR and fluorescence spectra. Photoinduced intramolecular electron transfer process from C60 moiety to triphenylamine moiety have been studied by nanosecond laser flash photolysis. The optimized structure and the distribution of the frontier molecular orbitals for C60-TPA were obtained by using DFT method at B3LYP/6-31G（d） level. The results indicated that the intramolecular photoinduced electron transfer could occur in these compounds, which were in excellent agreement with the nanosecond transient absorption spectra observed experimentally in polar solvent. The electronic spectrum of the compound C60-TPA was studied by ZINDO method on the basis of the optimized geometrics, which was essentially consistent with experimental values.

Synthesis, Characterization and Theoretical Calculation of the Fulleropyrrolidines Containing Triphenylamine

N‐Methyl‐2‐(4‐N,N‐diphenylaminophenyl)fulleropyrrolidine and N‐methyl‐2‐(4‐di‐p‐tolylaminophenyl)fulleropyrro‐ lidine were synthesized via the 1,3‐dipolar cycloaddition reactions under microwave irradiation. The molecular structures were identified and characterized by MS, UV‐Vis, FT‐IR, ¹H NMR and fluorescence spectra. Photoinduced intramolecular electron transfer process from C₆₀ moiety to triphenylamine moiety have been studied by nanosecond laser flash photolysis. The optimized structure and the distribution of the frontier molecular orbitals for C₆₀‐TPA were obtained by using DFT method at B3LYP/6‐31G(d) level. The results indicated that the intramolecular photoinduced electron transfer could occur in these compounds, which were in excellent agreement with the nanosecond transient absorption spectra observed experimentally in polar solvent. The electronic spectrum of the compound C₆₀‐TPA was studied by ZINDO method on the basis of the optimized geometrics, which was essentially consistent with experimental values.