Interaction energies and NMR chemical shifts of noble gases in C60

Bühl, Michael; Patchkovskii, Serguei; Thiel, Walter

doi:10.1016/S0009-2614(97)00733-1

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Interaction energies and NMR chemical shifts of noble gases in C₆₀

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Bühl, M., Patchkovskii, S., & Thiel, W. (1997). Interaction energies and NMR chemical shifts of noble gases in C₆₀. Chemical Physics Letters, 275(1-2), 14-18. doi:10.1016/S0009-2614(97)00733-1.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-9DCE-1

Abstract

He, Ne, Ar, Kr and Xe are computed to be bound inside C₆₀ by −0.3, −1.9, −2.5, −7.5 and −5.4 kcal/mol respectively, at the counterpoise-corrected MP2/6-31G** level (using a DZP basis for Kr and Xe). Even though the basis-set superposition error is still quite large at this level, it seems remarkable that there is no destabilization even for Xe@C₆₀. Unlike ³He, which is shielded by −6 ppm in He@C₆₀, ¹²⁹Xe is predicted to be deshielded in Xe@C₆₀ (by ca. + 60 to +70 ppm) and also in the higher fullerence compounds Xe@C₇₀ and Xe@C₈₄ (by smaller amounts).