Structure-directed formation of the dative/covalent bonds in complexes with C70MIDLINE HORIZONTAL ELLIPSISpiperidine

The combined experimental-computational study has been performed to investigate the complexes formed between C-70 carbon allotrope and piperidine. The results of FT-IR, H-NMR, and C-NMR measurements, together with the calculations based on the DFT approach and molecular dynamics simulations, prove the existence of dative/covalent bonding in C70MIDLINE HORIZONTAL ELLIPSISpiperidine complexes. The dative bond forms not only at the region of five- and six-membered rings, observed previously with C-60, but also at the region formed of six-membered rings. The structure, i.e., nonplanarity, explains the observed dative bond formation. New findings on the character of interaction of secondary amines with C-70 bring new aspects for the rational design of modified fullerenes and their applications in electrocatalysis, spintronics, and energy storage.

Automated summary

The study investigates the complexes formed between C-70 carbon allotrope and piperidine through a combined experimental-computational approach. It demonstrates the existence of dative/covalent bonding and explains the mechanism behind it. These new findings provide new insights for the rational design of modified fullerenes and their applications in various fields.