The temperature dependence of EPR spectrum of La@C82 in the powder of empty C60 and C70 mixed crystals was studied by EPR spectroscopy employing X- and Q-band microwave frequencies. The rigid limit spectra (at 4.2 K for the X-band and at 132 K for the Q-band) could be analyzed by static spectral simulation which yielded the EPR parameters, g∥ = 2.0021, g⊥ = 1.9970, LaAperp; = 7.8 MHz, LaA∥ ∼ 0 MHz and an isotropic 13C coupling value of about 3 MHz. For higher temperatures an appreciable motional averaging effect was observed and the spectra were analyzed by using dynamic spectral simulation based on the stochastic Liouville equation, where we assumed an isotropic rotational motion with the Brownian diffusion. The calculated spectra reproduced the dominant feature of the temperature dependence of the spectra almost satisfactorily for both the X-and Q-band frequencies with the appropriate rotational correlation times. The Arrhenius plots of the correlation time gave two activation energies of 0.9 kcal/mol and 2.9-3.8 kcal/mol for the temperatures below and above 200 K, respectively.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics