dc.contributor.author | Dib, Eddy | |
dc.contributor.author | Bernardo Maestro, Beatriz | |
dc.contributor.author | López Arbeloa, Fernando | |
dc.contributor.author | Pérez Pariente, Joaquín | |
dc.contributor.author | Gómez Hortigüela, Luis | |
dc.date.accessioned | 2022-04-19T08:48:23Z | |
dc.date.available | 2022-04-19T08:48:23Z | |
dc.date.issued | 2022-03 | |
dc.identifier.citation | Dalton Transactions 51(14) : 5434-5440 (2022) | es_ES |
dc.identifier.issn | 1477-9226 | |
dc.identifier.issn | 1477-9234 | |
dc.identifier.uri | http://hdl.handle.net/10810/56354 | |
dc.description.abstract | [EN] In this work we show the use of high-resolution H-1 MAS NMR to distinguish between two kinds of aggregation states of (1R,2S)-ephedrine, a chiral organic structure directing agent, occluded within AFI-type microporous aluminophosphates. We investigate in particular the supramolecular assembly of the molecules through pi MIDLINE HORIZONTAL ELLIPSIS pi type interactions of their aromatic rings when confined within the one-dimensional AFI channels. A series of high-resolution two-dimensional spin diffusion spectra combined with molecular simulations and DFT calculations allowed us to distinguish different aggregation states of ephedrine molecules and precisely estimate the distances between the aromatic rings and their closest protons inside the zeolite channels as a consequence of distinct proton spin diffusion profiles. | es_ES |
dc.description.sponsorship | This work has been financed by the Spanish State Research Agency (Agencia Espanola de Investigacion, AEI) through the project PID2019-107968RB-I00. BBM acknowledges the Spanish Ministry of Economy and Competitivity for a predoctoral (BES-2013-064605) contract. Secretaria General Adjunta de Informatica-CSIC is acknowledged for running the calculations, and BIOVIA for providing the computational software. We acknowledge the support of the Label of Excellence for the Centre for zeolites and nanoporous materials by the Region of Normandy (CLEAR). We acknowledge support of the publication fee by the CSIC Open Access Publication Support Initiative through its Unit of Information Resources for Research (URICI). | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Royal Society of Chemistry | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2019-107968RB-I00 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by-nc/3.0/es/ | * |
dc.subject | large-pore zeolite | es_ES |
dc.subject | solid-state nmr | es_ES |
dc.subject | structure directing agents | es_ES |
dc.subject | chemistry | es_ES |
dc.subject | crystallography | es_ES |
dc.subject | ephedrine | es_ES |
dc.subject | packing | es_ES |
dc.subject | powders | es_ES |
dc.subject | design | es_ES |
dc.title | A combination of proton spin diffusion NMR and molecular simulations to probe supramolecular assemblies of organic molecules in nanoporous materials | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © The Royal Society of Chemistry 2022. This Open Access Article is licensed under a Creative Commons Attribution-Non Commercial 3.0 Unported Licence | es_ES |
dc.rights.holder | Atribución-NoComercial 3.0 España | * |
dc.relation.publisherversion | https://pubs.rsc.org/en/content/articlelanding/2022/DT/D2DT00497F | es_ES |
dc.identifier.doi | 10.1039/d2dt00497f | |
dc.departamentoes | Química física | es_ES |
dc.departamentoeu | Kimika fisikoa | es_ES |