Calculation of the Xe-129 chemical shift in Xe@C-60

摘要

We report, for the first time, a reasonably good calculation of Xe shielding in a fullerene. We find the Xe-129 intermolecular shielding value [sigma(Xe-129@C-60)-sigma(Xe atom)] = -181.58 ppm (B3LYP), in very good agreement with the value observed for Xe-129@C-60 dissolved in liquid benzene. (C) 2003 American Institute of Physics. [References: 28]