Scientific article
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Pocket and Antipocket conformations for the CH4@C84 endohedral fullerene

Published inInternational journal of quantum chemistry, vol. 107, no. 5, p. 1162-1169
Publication date2007

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 CH 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 NH@C60.

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MOUGHAL SHAHI, Abdul Rehaman, GAGLIARDI, Laura, PYYKKÖ, Pekka. Pocket and Antipocket conformations for the CH4@C84 endohedral fullerene. In: International journal of quantum chemistry, 2007, vol. 107, n° 5, p. 1162–1169. doi: 10.1002/qua.21230
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ISSN of the journal0020-7608

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