Pocket and antipocket conformations for the CH4@C84 endohedral fullerene

Abdul Rehaman, Laura Gagliardi, Pekka Pyykkö

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The endohedral fullerene CH4@C84 has been studied using density functional theory (DFT) and second-order Møller-Plesset perturbation theory (MP2). In addition to the structure with a C-H bond of CH4 in a tetrahedral pocket conformation, we find an alternative minimum, very close in energy (6.3-9.5 kJ/mol higher according to the level of theory), with the methane inverted, which we call the antipocket conformation. Computed IR spectra are reported for CH4@C84 and also for the reference system CH4@C60. The calculated vibrational levels, in a harmonic approximation, reveal close-lying translational, librational, and shell-vibrational modes. The results are also presented for the isoelectronic species NH4+@C60.

Original languageEnglish (US)
Pages (from-to)1162-1169
Number of pages8
JournalInternational Journal of Quantum Chemistry
Issue number5
StatePublished - Apr 2007


  • DFT
  • Endohedral fullerene chemistry
  • Methane


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