A Tight-Binding for Calculating the Raman Spectra and the Hartree–Fock Method Treatment for $C13$ NMR Spectra of Fullerenes $C60Br6$

The structural Raman spectra and NMR of the fullerene derivative $(C60Br6)$ were simulated at room temperature from the tight-binding method and the first-principles calculations, respectively. The calculated Raman spectra results are compared with available experimental fullerene derivative $(C60Br6)$ data. The simulated Raman spectrum of $C60Br6$ obtained almost all frequencies that are observed in experimental data; besides, some other frequencies are also obtained, which are not observed in the experimental data. In addition to these frequencies, further simulation to give P-polarization and U-polarization more accuracy and the polarization of experimental sample acquired become a complicated task. Besides the spectroscopic characterization of fullerene derivative $(C60Br6)$⁠, it also includes the prediction of $C13$ NMR fullerene derivative $(C60Br6)$⁠.