Simulating Infrared spectrum of C60 Cl6 through ab initio method

The Infrared spectrum of C60Cl6 has been calculated through ab initio method. It has been observed that the simulated spectrum of C60Cl6 is matching with the available experimental data in literature. It is interested to note that by simple analysis of the normal coordinates of C60Cl6 , the four principal regions of its vibrational spectrum 100–130 cm-1, 140–400 cm-1, 400-900 cm-1 and 900–1600 cm-1 are assigned. In the first 100–130 cm-1 range, the chlorine-atom motion predominantly in the infrared spectrum of C60Cl6. In the second range 140–400 cm-1carbon with chlorine atoms equally participate in the vibrations of C60Cl6.The intensities of this range are unusual vibrations are low, and also are observed in the experimental spectra as weak features. In the third range 400-900 cm-1 the vibrations of C60Cl6 are restricted on the carbon skeleton of the molecule with insignificant chlorine- atom motion. In the fourth range 900–1600 cm-1 the vibrations of the C60Cl6 carbon skeleton have considerable tangential character stretching vibrations in the infrared spectrum.