Structure-directed formation of the dative/covalent bonds in complexes with Cinf70/inf⋯piperidine

0541261 - ÚOCHB 2022 RIV GB eng J - Článek v odborném periodiku
Lo, Rabindranath - Lamanec, Maximilián - Wang, W. - Manna, Debashree - Bakandritsos, A. - Dračínský, Martin - Zbořil, Radek - Nachtigallová, Dana - Hobza, Pavel
Structure-directed formation of the dative/covalent bonds in complexes with Cinf70/inf⋯piperidine.
Physical Chemistry Chemical Physics. Roč. 23, č. 7 (2021), s. 4365-4375. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR(CZ) GX19-27454X; GA ČR(CZ) GA18-11851S
Institucionální podpora: RVO:61388963
Klíčová slova: amines * design for testability * electrocatalysis
Obor OECD: Physical chemistry
Impakt faktor: 3.945, rok: 2021
Způsob publikování: Omezený přístup
https://doi.org/10.1039/D0CP06280D

The combined experimental-computational study has been performed to investigate the complexes formed between C70carbon 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 C70bring new aspects for the rational design of modified fullerenes and their applications in electrocatalysis, spintronics, and energy storage.
Trvalý link: http://hdl.handle.net/11104/0318851