@article {450,
	title = {Structural investigation of Silicalite-I loaded with n-hexane by X-ray diffraction, Si-29 MAS NMR, and molecular modeling},
	journal = {Chemistry of Materials},
	volume = {14},
	number = {5},
	year = {2002},
	note = {ISI Document Delivery No.: 555JCTimes Cited: 23Cited Reference Count: 25},
	month = {May},
	pages = {2192-2198},
	type = {Article},
	abstract = {{The room temperature (298 K) structure of zeolite Silicalite-I loaded with approximately eight n-hexane molecules per unit cell was solved from twinned single-crystal X-ray diffraction (XRD) data in the monoclinic space group P12(1)/n1 with a = 19.8247(2) Angstrom},
	keywords = {ADSORPTION, ALKANES, ENERGY-MINIMIZATION CALCULATIONS, LOCALIZATION, NAPHTHALENE, ORTHORHOMBIC FRAMEWORK, POWDER DIFFRACTION, SIMULATIONS, ZEOLITE H-ZSM-5, ZSM-5},
	isbn = {0897-4756},
	url = {<Go to ISI>://000175790100041},
	author = {Morell, H. and Angermund, K. and Lewis, A. R. and Brouwer, D. H. and Fyfe, C. A. and Gies, H.}
}
@article {4828,
	title = {Lattice energy-minimization calculation in the further investigation of XRD and NMR studies of zeolite frameworks},
	journal = {Chemistry of Materials},
	volume = {12},
	number = {2},
	year = {2000},
	note = {ISI Document Delivery No.: 287JNTimes Cited: 6Cited Reference Count: 29},
	month = {Feb},
	pages = {336-342},
	type = {Article},
	abstract = {A knowledge of the local structure of zeolite frameworks is an important prerequisite for a detailed and quantitative understanding of e.g, catalytic processes. In the present work the sensitivity of 1D and 2D MAS NMR experiments to the local order of framework T atoms and energy-minimization calculations for the geometrical analysis of the complete zeolite framework structure are combined to provide a most detailed view of their structural properties. Correlations of the chemical shifts, delta(Si-29), with the mean distance between Si and its neighboring Si T atoms, (d) over bar(Si-Si), are presented for the three materials MFI, MEL, and MTT. Excellent agreement between experimental and computational results was obtained. In the case of MFI, this most complicated structure was used to demonstrate the viability of the method. The MTT and MEL systems showed that it is possible to deduce the unique assignment of the NMR spectra from energy-minimized structures when it is not possible using the available structural data from X-ray structure analysis. Taken together, all three investigations also demonstrate that improved structural data are obtained from lattice energy minimizations compared to those from Rietveld analysis as long as the topology of the framework is known.},
	keywords = {3-DIMENSIONAL BONDING CONNECTIVITIES, CHEMICAL-SHIFTS, HIGH-TEMPERATURE, NUCLEAR MAGNETIC-RESONANCE, ORTHORHOMBIC FRAMEWORK, SI-29 MAS-NMR, SILICA POLYMORPHS, SOLID-STATE NMR, X-RAY-DIFFRACTION, ZSM-11},
	isbn = {0897-4756},
	url = {<Go to ISI>://000085502900017},
	author = {Hochgrafe, M. and Gies, H. and Fyfe, C. A. and Feng, Y. and Grondey, H.}
}
@article {7023,
	title = {THE COMBINATION OF SYNCHROTRON POWDER DIFFRACTION AND HIGH-RESOLUTION SOLID-STATE NMR EXPERIMENTS},
	journal = {Journal of Physics and Chemistry of Solids},
	volume = {52},
	number = {10},
	year = {1991},
	note = {ISI Document Delivery No.: GU763Times Cited: 18Cited Reference Count: 22},
	pages = {1235-1241},
	type = {Article},
	abstract = {Structural investigations on three zeolites, ZSM-11, ZSM-12 and ZSM-5, have been carried out by a combination of high-resolution solid-state Si-28 NMR experiments and Rietveld refinement of synchrotron X-ray powder data. These techniques, being sensitive to short- and long-range order, respectively, gave a most complete picture of the structure of the solid state. Variable temperature NMR experiments of ZSM-11 revealed a displacive phase transition with a change in symmetry at about 300 K. A Rietveld refinement of a data set recorded at 373 K confirmed the proposed structure model. The structure of ZSM-12 was refined from room temperature synchrotron powder data. Space group ambiguities because of pseudo-symmetry of the silica framework of the zeolite were resolved with the aid of Si-29 NMR experiments leading to C2/c as the true space group symmetry. Si-29 NMR and X-ray studies of ZSM-5 showed that the symmetry of the crystal structure depends on the temperature, the concentration of the guest molecule, and on the number of Al atoms in the framework. A full pattern refinement of silica-ZSM-5 loaded with two molecules p-dichlorobenzene per unit cell showed that the site occupied by the sorbed molecule is not at the intersection of the channels but shifted by 1/4 along b0.},
	keywords = {3-DIMENSIONAL LATTICE CONNECTIVITIES, CRYSTAL-STRUCTURE, ORTHORHOMBIC FRAMEWORK, Rietveld refinement, Si-29 NMR, SINGLE-CRYSTAL, SORBATE, ZEOLITE H-ZSM-5, zeolites, ZSM-11, ZSM-12, ZSM-5},
	isbn = {0022-3697},
	url = {<Go to ISI>://A1991GU76300006},
	author = {Gies, H. and Marler, B. and Fyfe, C. and Kokotailo, G. and Feng, Y. and Cox, D. E.}
}
@article {7021,
	title = {ONE-DIMENSIONAL AND 2-DIMENSIONAL HIGH-RESOLUTION SOLID-STATE NMR-STUDIES OF ZEOLITE LATTICE STRUCTURES},
	journal = {Chemical Reviews},
	volume = {91},
	number = {7},
	year = {1991},
	note = {ISI Document Delivery No.: GP764Times Cited: 106Cited Reference Count: 90},
	month = {Nov},
	pages = {1525-1543},
	type = {Review},
	keywords = {C-13 NMR, CRYSTAL-STRUCTURE, CRYSTALLOGRAPHICALLY INEQUIVALENT SITES, HIGH-SILICA ZEOLITE, MAS-NMR, NUCLEAR MAGNETIC-RESONANCE, NUCLEI, ORTHORHOMBIC FRAMEWORK, QUADRUPOLAR, Si-29 NMR, X-RAY-DIFFRACTION},
	isbn = {0009-2665},
	url = {<Go to ISI>://A1991GP76400014},
	author = {Fyfe, C. A. and Feng, Y. and Grondey, H. and Kokotailo, G. T. and Gies, H.}
}
