Synchrotron powder diffraction characterization of the zeolite-based (p-N,N-dimethylnitroaniline-mordenite) guest-host phase

Florence Porcher, Elena Borissenko, Mohamed Souhassou, Masaki Takata, Kenichi Kato, Juan Rodriguez-Carvajal, Claude Lecomte

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The crystal structure of a new phase consisting of the inclusion of the hyperpolarizable molecule p-N,N-dimethylnitroaniline (dimethyl-para-nitroaniline or dmpNA) in the large-pore zeolite mordenite (MOR) has been determined from high-resolution synchrotron powder diffraction at 300 and 90 K. The unit-cell parameters and space group at 300 K are similar to those of as-synthesized mordenite. The crystallographic study indicates that the MOR straight channels are almost fully loaded with molecules that are disordered over eight symmetry-related sites. As expected, the molecules are located in the large 12-membered ring channel, at the intersection with the secondary eight-membered channel with which they might form hydrogen bonds. The elongation axes (and then the dipole moments) of the molecules are slightly tilted (28.57°) from [001]. The configuration found suggests an interaction of dmpNA with framework O atoms through its methyl groups.

Original languageEnglish
Pages (from-to)713-724
Number of pages12
JournalActa Crystallographica Section B: Structural Science
Volume64
Issue number6
DOIs
Publication statusPublished - 2008
Externally publishedYes

Keywords

  • Guest-host system
  • Localization in channel system
  • Synchrotron powder diffraction
  • Zeolite

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

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