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Alkyl substituted 4-pyrrolidinopyridinium salts encapsulated in the cavity of cucurbit[10]uril

Xu, Weitao; Liu, Ming; Escaño, Mary Clare; Redshaw, Carl; Bian, Bing; Fan, Ying; Tao, Zhu; Xiao, Xin


Weitao Xu

Ming Liu

Mary Clare Escaño

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Professor Carl Redshaw
Professor of Inorganic Materials Chemistry and REF Lead for Chemistry

Bing Bian

Ying Fan

Zhu Tao

Xin Xiao


The interaction between cucuribit[10]uril (Q[10]) and a series of 4-pyrrolidinopyridinium salts bearing aliphatic substituents at the pyridinium nitrogen, namely 4-(C4H8N)C5H5NRBr, where R = Et (g1), n-butyl (g2), n-pentyl (g3), n-hexyl (g4), n-octyl (g5), n-dodecyl (g6), has been studied in aqueous solution by 1H NMR spectroscopy, electronic absorption spectroscopy and mass spectrometry. The results revealed that the guests g1–g5 are located completely inside the cavity differing only in the orientation of g1, g4 and g5 which are aligned with the portal, whilst g2 and g3 are perpendicular to it. For g6, the tetrahydropyrrole moiety remains outside of the portal. DFT calculations confirm the stability of the guests in the Q[10] and the possibility of their curved structure inside the Q[10].


Xu, W., Liu, M., Escaño, M. C., Redshaw, C., Bian, B., Fan, Y., …Xiao, X. (in press). Alkyl substituted 4-pyrrolidinopyridinium salts encapsulated in the cavity of cucurbit[10]uril. New journal of chemistry = Nouveau journal de chimie, 43(18), 7028-7034.

Journal Article Type Article
Acceptance Date Apr 8, 2019
Online Publication Date Apr 10, 2019
Deposit Date Apr 22, 2019
Publicly Available Date Apr 11, 2020
Journal New Journal of Chemistry
Print ISSN 1144-0546
Electronic ISSN 1369-9261
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 43
Issue 18
Pages 7028-7034
Keywords Materials Chemistry; General Chemistry; Catalysis
Public URL
Publisher URL!divAbstract
Additional Information This is the accepted manuscript of an article published in New journal of chemistry, 2019. The version of record is available at the DOI link in this record.


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