Abstract
Endohedral chemical shifts of all isolated pentagon isomers of C 76 and C 78, as well as those of the most stable isolated pentagon isomers of C 84, have been computed at the GIAO-SCF/DZP level using DFT optimized geometries (Becke88-perdew86/3-21G). The theoretical data support tentative assignments of recent experimental σ( 3He) NMR data to the major components in a partly separated, 3He labeled mixture. The identification of at least one new fullerene isomer, C 84D 2d(4), is suggested, based on the endohedral chemical shift of −25.0 ppm (calc.) versus −24.4 ppm (exp.).
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