Non-IPR Fullertube Series C10+10+6n: A Theoretical Prediction

While a few fullertubes satisfying the isolated pentagon rule have been experimentally synthesized, non-IPR isomers may become accessible through endohedral or exohedral functionalization. Density functional theory has been used to predict a novel class of non-IPR [3,3] fullertube chlorides, attributed to the release of strains from a triplet of directly fused pentagons (TDFP) in the fullertube end-caps. Additionally, we proposed that the growth of fullertubes proceeds via the continuous insertion of C₂ fragments, involving nonclassical fullerene intermediates containing heptagonal rings. These findings have significant implications for the synthesis of novel fullertube structures and, more broadly, carbon nanotubes.