Structure of a zeolite ZSM-5-Bithiophene complex as determined by high-resolution synchrotron X-ray powder diffraction

Journal Article · Mon Apr 01 04:00:00 EST 1996 · Chemistry of Materials

DOI:https://doi.org/10.1021/cm9504495· OSTI ID:285034

Eylem, C; Hriljac, J A ^[1]; Ramamurthy, V; Corbin, D R ^[2]; Parise, J B ^[3]

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1. Brookhaven National Laboratory, Upton, NY (United States)
2. Du Pont Co., Wilmington, DE (United States)
3. State Univ. of New York, Stony Brook, NY (United States)

The structure of a zeolite ZSM-5 complex with ca. 4 molecules/unit cell of bithiophene was determined by high-resolution synchrotron X-ray powder diffraction. In adopts monoclinic symmetry in space group P2{sub 1}/n ({alpha} unique) between room temperature and 25 K, with refined lattice parameters at 25 K of a = 20.0614(4), b = 19.8251(4), c = 13.3623(4) {Angstrom}, and a = 90.848(2){degrees}. Structural modeling and Rietveld refinements showed that there are two crystallographically unique bithiophene molecules, each with an occupancy factor of ca. 0.5. One bithiophene is localized at the center of the straight channels with one of the rings residing at the intersection with the sinusoidal channels. The other molecule lies in the sinusoidal channels and projects partially into the straight channels. The relationship between polythiophene chain length and the formation of conducting polythiophene molecular wires in the ZSM-5 framework is discussed. 32 refs., 4 figs., 3 tabs.

• Research Organization: Brookhaven National Laboratory (BNL), Upton, NY
• DOE Contract Number: AC02-76CH00016
• OSTI ID: 285034
• Journal Information: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 4 Vol. 8; ISSN CMATEX; ISSN 0897-4756
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
CRYSTAL STRUCTURE
HETEROCYCLIC COMPOUNDS
MONOCLINIC LATTICES
SYNCHROTRON RADIATION
X-RAY DIFFRACTION
ZEOLITES