Abstract Multifunctional hybrid materials are obtained by modifying zeolite L (ZL) with stopcock molecules, consisting of a tail group that can enter the ZL nanochannels and a head group too large to pass the channel opening. However, to date no microscopic-level structural information on modified ZL materials has been reported. Herein we draw atomistic pictures of channel openings and stopcock-functionalized ZL based on first-principles calculations. We elucidate the interactions of the tail group with the inner surface of ZL channels and the space-filling properties of the stopcocks, revealing cork- or lid-sealing modes. Water is essential to obtain stable modifications. Al[BOND]OH groups are the preferred modification sites, bipodal modifications suffer from strain, and tripod binding is ruled out. Our results suggest the viability of recursive functionalization by cross-linking.

Structure of Nanochannel Entrances in Stopcock-Functionalized Zeolite L Composites

TABACCHI, GLORIA;FOIS, ETTORE SILVESTRO;
2015-01-01

Abstract

Abstract Multifunctional hybrid materials are obtained by modifying zeolite L (ZL) with stopcock molecules, consisting of a tail group that can enter the ZL nanochannels and a head group too large to pass the channel opening. However, to date no microscopic-level structural information on modified ZL materials has been reported. Herein we draw atomistic pictures of channel openings and stopcock-functionalized ZL based on first-principles calculations. We elucidate the interactions of the tail group with the inner surface of ZL channels and the space-filling properties of the stopcocks, revealing cork- or lid-sealing modes. Water is essential to obtain stable modifications. Al[BOND]OH groups are the preferred modification sites, bipodal modifications suffer from strain, and tripod binding is ruled out. Our results suggest the viability of recursive functionalization by cross-linking.
2015
density functional calculations; interfaces; nanostructures; supramolecular chemistry; zeolites
Tabacchi, Gloria; Fois, ETTORE SILVESTRO; Calzaferri, Gion
File in questo prodotto:
File Dimensione Formato  
toc-2015-Angewandte_Chemie_International_Edition.pdf

non disponibili

Descrizione: Table of Contents
Tipologia: Versione Editoriale (PDF)
Licenza: DRM non definito
Dimensione 193.33 kB
Formato Adobe PDF
193.33 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
Surfaces and Interfaces __ Wiley-VCH Hot Topics.pdf

accesso aperto

Descrizione: Hot Topics: Surfaces and Interfaces
Tipologia: Altro materiale allegato
Licenza: Dominio pubblico
Dimensione 7.64 MB
Formato Adobe PDF
7.64 MB Adobe PDF Visualizza/Apri
2015_4745_OA.pdf

accesso aperto

Descrizione: Post-print dell'autore (green open access author version).
Tipologia: Documento in Post-print
Licenza: Creative commons
Dimensione 456.93 kB
Formato Adobe PDF
456.93 kB Adobe PDF Visualizza/Apri
Tabacchi_et_al-2015-Angewandte_Chemie_International_Edition.pdf

non disponibili

Descrizione: Articolo principale
Tipologia: Versione Editoriale (PDF)
Licenza: DRM non definito
Dimensione 4.05 MB
Formato Adobe PDF
4.05 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
ange_201504745_sm_miscellaneous_information.pdf

accesso aperto

Descrizione: Dati di supporto (Supporting Information)
Tipologia: Altro materiale allegato
Licenza: Dominio pubblico
Dimensione 871.28 kB
Formato Adobe PDF
871.28 kB Adobe PDF Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/2030753
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? 6
  • Scopus 38
  • ???jsp.display-item.citation.isi??? 37
social impact