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A combination of proton spin diffusion NMR and molecular simulations to probe supramolecular assemblies of organic molecules in nanoporous materials.
Dib, Eddy; Bernardo-Maestro, Beatriz; López-Arbeloa, Fernando; Pérez-Pariente, Joaquín; Gómez-Hortigüela, Luis.
Afiliação
  • Dib E; Normandie Univ, ENSICAEN, UNICAEN, CNRS, Laboratoire Catalyse et Spectrochimie, 14000 Caen, France. eddy.dib@ensicaen.fr.
  • Bernardo-Maestro B; Instituto de Catálisis y Petroleoquímica, ICP-CSIC. C/Marie Curie 2, 28049 Madrid, Spain. lhortiguela@icp.csic.es.
  • López-Arbeloa F; Departamento de Química Física, Universidad del País Vasco, Apartado 644, 48080, Bilbao, Spain.
  • Pérez-Pariente J; Instituto de Catálisis y Petroleoquímica, ICP-CSIC. C/Marie Curie 2, 28049 Madrid, Spain. lhortiguela@icp.csic.es.
  • Gómez-Hortigüela L; Instituto de Catálisis y Petroleoquímica, ICP-CSIC. C/Marie Curie 2, 28049 Madrid, Spain. lhortiguela@icp.csic.es.
Dalton Trans ; 51(14): 5434-5440, 2022 Apr 05.
Article em En | MEDLINE | ID: mdl-35293917
ABSTRACT
In this work we show the use of high-resolution 1H 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 π⋯π 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.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Dalton Trans Assunto da revista: QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: França

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Dalton Trans Assunto da revista: QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: França