Ab initio 13C NMR shifts of several C84 isomers

Abstract Ab initio calculations of chemical shifts for various isolated pentagon ring structures of C 84 suggest that the observed NMR spectrum is consistent with a 2 : 1 mixture of D 2 (No. 22) and D 2d (No. 23) isomers and is inconsistent with the recently postulated preferential formation of isomer D 2 (No. 5).