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On the state of CH4 molecule in the octahedral void of C60 fullerite

Research paper by Yu. M. Shul’ga, A. F. Shestakov, V. M. Martynenko, S. A. Baskakov, N. Yu. Trifonov, E. M. Anokhin, A. V. Maksimychev

Indexed on: 02 Feb '12Published on: 02 Feb '12Published in: Russian Chemical Bulletin



Abstract

Methane-intercalated fullerite (CH4)0.56C60 was obtained by low-temperature precipitation from solution. Methane transition from the gas phase to the octahedral void of fullerite is accompanied by a bathochromic shift of normal vibrational frequencies (by 19 and 8 cm−1 for ν3 and ν4, respectively). The methane 13C signal in the proton decoupling 13C NMR spectrum is observed as a singlet at δ−0.42. According to quantum chemical calculations using density functional theory, location of methane in the octahedral void of fullerite (C60)6 leads to a decrease in the total energy of fullerite by 4 kcal mol−1.