A flexible self-folding receptor for coronene

We report a conformationally flexible deep cavitand receptor based on calix[5]arene and stabilized by a cooperative network of hydrogen bonds. The receptor binds coronene selectively over smaller polycyclic aromatic hydrocarbons, but is flexible enough to adapt to a smaller guest that presents a complementary electron deficient surface. The unique dynamic properties of this system have been thoroughly studied by NMR spectroscopy and molecular dynamics (MD) simulations

dc.description.sponsorship

We are grateful for nancial support from the Spanish government (“Ramón y Cajal” contract RYC2012-11112 and grant CTQ2017-83587-P to A. L.), and the Generalitat de Catalunya (project 2017-SGR-39). We thank the Spanish Supercomputing Network (RES) for access to supercomputing resources (projects QCM-2018-3-0036 and QCM-2019-1-0022)

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application/pdf

dc.language.iso

eng

dc.publisher

Royal Society of Chemistry (RSC)

dc.relation

info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-83587-P/ES/CATALISIS BIOMIMETICA DE CICLACIONES CARBOCATIONICAS CON RECEPTORES SINTETICOS/

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Reproducció digital del document publicat a: https://doi.org/10.1039/C9SC03158H

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Chemical Science, 2019,vol. 10, p.10351-10355

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Articles publicats (D-Q)

dc.rights

Attribution-NonCommercial 4.0 International

dc.rights.uri

http://creativecommons.org/licenses/by-nc/4.0/

dc.subject

Ressonància magnètica nuclear