title: Synchrotron powder diffraction characterization of the zeolite-based (p-N,N-dimethylnitroaniline-mordenite) guest-host phase.
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 degrees ) from [001]. The configuration found suggests an interaction of dmpNA with framework O atoms through its methyl groups.
authors.affiliation: LCM3B, UMR 7036 CNRS, Nancy Université, Université Henri Poincaré, BP 239, 54506 Vandoeuvre-lès-Nancy, France.
authors.forename: Florence
authors.initials: F
authors.lastname: Porcher
authors.forename: Elena
authors.initials: E
authors.lastname: Borissenko
authors.forename: Mohamed
authors.initials: M
authors.lastname: Souhassou
authors.forename: Masaki
authors.initials: M
authors.lastname: Takata
authors.forename: Kenichi
authors.initials: K
authors.lastname: Kato
authors.forename: Juan
authors.initials: J
authors.lastname: Rodriguez-Carvajal
authors.forename: Claude
authors.initials: C
authors.lastname: Lecomte
mesh_terms: D000538:Aluminum Silicates / Q000737:chemistry*; D000814:Aniline Compounds / Q000737:chemistry*; D008958:Models, Molecular; D033362:Powder Diffraction; D017356:Synchrotrons; D013696:Temperature; D017641:Zeolites / Q000737:chemistry*
chemical_list: D000538:Aluminum Silicates; D000814:Aniline Compounds; C534773:N,N-dimethyl-4-nitroaniline; C048397:mordenite; D017641:Zeolites