Structure-directed formation of the dative/covalent bonds in complexes with C70⋯piperidine

Literature Information

Publication Date 2021-02-04
DOI 10.1039/D0CP06280D
Impact Factor 3.676
Authors

Weizhou Wang, Martin Dračínský


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Abstract

The combined experimental-computational study has been performed to investigate the complexes formed between C70 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 C70⋯piperidine complexes. The dative bond forms not only at the region of five- and six-membered rings, observed previously with C60, 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 C70 bring new aspects for the rational design of modified fullerenes and their applications in electrocatalysis, spintronics, and energy storage.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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