TY - JOUR
T1 - Synchrotron powder diffraction characterization of the zeolite-based (p-N,N-dimethylnitroaniline-mordenite) guest-host phase
AU - Porcher, Florence
AU - Borissenko, Elena
AU - Souhassou, Mohamed
AU - Takata, Masaki
AU - Kato, Kenichi
AU - Rodriguez-Carvajal, Juan
AU - Lecomte, Claude
PY - 2008
Y1 - 2008
N2 - 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.
AB - 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.
KW - Guest-host system
KW - Localization in channel system
KW - Synchrotron powder diffraction
KW - Zeolite
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U2 - 10.1107/S0108768108025287
DO - 10.1107/S0108768108025287
M3 - Article
C2 - 19029701
AN - SCOPUS:56849114478
VL - 64
SP - 713
EP - 724
JO - Acta Crystallographica Section B: Structural Science
JF - Acta Crystallographica Section B: Structural Science
SN - 0108-7681
IS - 6
ER -