Structure-directed formation of the dative/covalent bonds in complexes with C piperidine

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 C 70 piperidine 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. The combined experimental-computational study has been performed to investigate the complexes formed between C 70 carbon allotrope and piperidine.