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Structure-directed formation of the dative/covalent bonds in complexes with Cinf70/inf⋯piperidine
- 1.0541261 - ÚOCHB 2022 RIV GB eng J - Journal Article
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
R&D Projects: GA ČR(CZ) GX19-27454X; GA ČR(CZ) GA18-11851S
Institutional support: RVO:61388963
Keywords : amines * design for testability * electrocatalysis
OECD category: Physical chemistry
Impact factor: 3.945, year: 2021
Method of publishing: Limited access
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.
Permanent Link: http://hdl.handle.net/11104/0318851
Number of the records: 1