INTERACTION ENERGIES AND NMR CHEMICAL-SHIFTS OF NOBLE-GASES IN C-60

He, Ne, Ar, Kr and Xe are computed to be bound inside C-60 by -0.3, -1 .9, -2.5, -7.5 and -5.4 kcal/mol, respectively, at the counterpoise-co rrected MP2/6-31G(*) level (using a DZP basis for Kr and Xe). Even th ough the basis-set superposition error is still quite large at this le vel, it seems remarkable that there is no destabilization even for Xe@ C-60. Unlike He-3, which is shielded by -6 ppm in He@C-60,Xe-129 is pr edicted to be deshielded in Xe@C-60 (by ca. +60 to +70 ppm) and also i n the higher fullerene compounds Xe@C-70 and Xe@C-84 (by smaller amoun ts). (C) 1997 Elsevier Science B.V.