Theoretical study of buckminsterfullerene derivatives C60Xn (X=H, F; n=2, 36, 
60)

Bakowies, Dirk; Thiel, Walter

doi:10.1016/0009-2614(92)85458-M

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Theoretical study of buckminsterfullerene derivatives C₆₀X_n (X=H, F; n=2, 36, 60)

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Citation

Bakowies, D., & Thiel, W. (1992). Theoretical study of buckminsterfullerene derivatives C₆₀X_n (X=H, F; n=2, 36, 60). Chemical Physics Letters, 192(2-3), 236-242. doi:10.1016/0009-2614(92)85458-M.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-E041-5

Abstract

Semi-empirical SCF calculations at the MNDO, AM1, and PM3 levels are reported for the title compounds. The predicted relative stabilities are discussed for all 18 clusters studied. The calculated equilibrium geometries and vibrational spectra are presented for C₆₀X₃₆(T_h) and C₆₀X₆₀(I_h). Contrary to a previous suggestion, C₆₀H₆₀ and C₆₀F₆₀ prefer an icosahedral I_h structure over a distorted I structure. The calculated bond dissociation enthalpies, equilibrium bond lengths, and vibrational frequencies indicate a reduced C–X bond strength in C₆₀X₆₀(I_h).