@article {1399,
	title = {Determination of the location of naphthalene in the zeolite ZSM-5 host framework by solid-state H-1/Si-29 CP MAS NMR spectroscopy},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {84},
	number = {2},
	year = {2006},
	note = {ISI Document Delivery No.: 040YKTimes Cited: 3Cited Reference Count: 23},
	month = {Feb},
	pages = {345-355},
	type = {Article},
	abstract = {The location of naphthalene in the zeolite ZSM-5 has been determined from solid-state H-1/Si-29 cross-polarization (CP) magic-angle-spinning (MAS) NMR data alone. With the peaks in the Si-29 spectrum assigned to the inequivalent Si sites in the zeolite from a two-dimensional INADEQUATE spectrum, the rates of cross polarization between the H-1 nuclei of the guest sorbate molecules and the Si-29 nuclei of the zeolite framework were used to determine the location of the naphthalene molecules by exploiting the proportional relationship between cross-polarization rate constants and H-1/Si-29 dipolar coupling second moments. The NMR structure determination was carried out on three different selectively deuterium-labeled naphthalene molecules (naphthalene-d(0), alpha-naphthalene-d(4), and beta-naphthalene-d(4)). The average of the molecule locations in agreement with all three sets of NMR data was found to be in excellent agreement with an existing single crystal XRD structure of the naphthalene-ZSM-5 complex.},
	keywords = {COMPLEXES, cross polarization, CROSS-POLARIZATION, host-guest complexes, RAY-POWDER DIFFRACTION, SOLID-STATE NMR, SORBATE, SPECTRA, structure determination, zeolites},
	isbn = {0008-4042},
	url = {<Go to ISI>://000237417600033},
	author = {Fyfe, C. A. and Brouwer, D. H.}
}
@article {5079,
	title = {Solid-state NMR detection, characterization, and quantification of the multiple aluminum environments in US-Y catalysts by Al-27 MAS and MQMAS experiments at very high field},
	journal = {Journal of the American Chemical Society},
	volume = {123},
	number = {22},
	year = {2001},
	note = {ISI Document Delivery No.: 438ETTimes Cited: 47Cited Reference Count: 25},
	month = {Jun},
	pages = {5285-5291},
	type = {Article},
	abstract = {The detection of all of the aluminum present in steamed zeolite H-Y catalysts by Al-27 MAS NMR at 14.4 T (600 MHz for H-1) end 18.8T (800 MHz for H-1) is reported. Further, it is shown that it is possible Al MAS and MQMAS NMR measurements to clearly identify four separate aluminum environments which are characteristic of these materials and to unambiguously assign their coordinations. Average chemical shift and quadrupolar coupling parameters are used to accurately simulate the Al-27 MAS NMR spectra at 9.4 T (400 MHz for H-1), 14.4 T (600 MHz for H-1) and 18.8 T (800 MHz for H-1) in terms of these four aluminum environments. In addition, these:average chemical shift and quadrupolar coupling parameters are used to calculate peak positions in the Al-27 MQMAS isotropic dimension that are in good agreement with the experimental data acquired at 9.4 and 18.8 T.},
	keywords = {ACID SITES, ANGLE-SPINNING NMR, QUADRUPOLAR NUCLEI, SPECTROSCOPY, zeolites},
	isbn = {0002-7863},
	url = {<Go to ISI>://000169041300015},
	author = {Fyfe, C. A. and Bretherton, J. L. and Lam, L. Y.}
}
@article {4815,
	title = {Investigation of the viability of solid-state NMR distance determinations in multiple spin systems of unknown structure},
	journal = {Journal of Physical Chemistry B},
	volume = {104},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 283BJTimes Cited: 26Cited Reference Count: 37},
	month = {Jan},
	pages = {48-55},
	type = {Article},
	abstract = {This paper presents theoretical rotational-echo double-resonance (REDOR) and transferred-echo double-resonance (TEDOR) curves calculated for several three-spin systems and explores the potential for determining reliable distances in multiple-spin systems of unknown geometry. These NMR techniques can provide distances which compare very well with those obtained by X-ray diffraction if the samples contain isolated heteronuclear (IS) spin pairs and are currently being used in structural investigations of solids including peptides, polymers, and inorganic materials. The situation is less clear when small clusters of spins (e.g., INS systems) are present, and although the multispin dephasing can be calculated, very few examples have been reported in the literature. In most cases the spin system geometry was known before analysis of the NMR data, thus it is unclear whether reliable distances can be determined when the geometry of the spin system is completely unknown. To investigate the uniqueness of distance determinations from fitting of multispin REDOR and TEDOR data, the theoretical dephasing was calculated for a selection of I2S systems. The effects of varying the two I-S dipolar couplings and the I-A-S-I-B angle, zeta, were studied. The full range of zeta (0 degrees less than or equal to zeta less than or equal to 180 degrees) was considered, and the magnitudes of the dipolar couplings selected are typical of couplings expected for commonly studied nuclei. A variation of 10 degrees or more is required to effect a noticeable change and the dephasing is identical for zeta and 180 degrees - zeta. The most distinctive behavior is observed when zeta is small (or close to 180 degrees), otherwise there are quite minor differences. Spin systems with quite different geometries may exhibit very similar dephasing, and in some cases the curves are identical to those for an isolated IS spin pair. These calculations indicate that it is highly unlikely that reliable distances can be obtained directly from REDOR and TEDOR experiments on multiple spin systems when the number of spins and their geometrical arrangement is completely unknown. Furthermore, it is possible to obtain incorrect distances if isolated spin pairs are assumed and multiple spins are present.},
	keywords = {COMPLEX, DOUBLE-RESONANCE NMR, ECHO DOUBLE-RESONANCE, NMR, NUCLEI, QUADRUPOLAR, REDOR, ROTATIONAL-ECHO, zeolites},
	isbn = {1089-5647},
	url = {<Go to ISI>://000085256000007},
	author = {Fyfe, C. A. and Lewis, A. R.}
}
@article {4874,
	title = {Template effects in the formation of a tetramethylene-bridged hemicarceplex},
	journal = {Journal of the American Chemical Society},
	volume = {122},
	number = {7},
	year = {2000},
	note = {ISI Document Delivery No.: 289TZTimes Cited: 20Cited Reference Count: 57},
	month = {Feb},
	pages = {1337-1342},
	type = {Article},
	abstract = {We report a study of the template effect in the formation of tetramethylene-bridged hemicarceplex 7.guest. Two tetrol cavitands were bridged with 1,4-dibromobutane in the presence of suitable template (guest) molecules in N-formylpiperidine as solvent. Selectivity was observed when competing templates were present during the reaction: the relative templating abilities (template ratios) of 30 different guest molecules range by 3600-fold, and manifest a significant preference for para-disubstituted benzenes. Twenty-one of the 30 hemicarceplexes used in this templation study are new. The trend in guest selectivity is markedly different from previous studies in which smaller cavities (e.g., carceplex 2.guest) are formed. In such studies, capsule 3.guest was a good transition state model, whereas this is not the case in the present work.},
	keywords = {2 BOWLS, BINDING-PROPERTIES, CARCEPLEXES, CONTAINER, CRYSTAL-STRUCTURE, ENCAPSULATION, METAL-ION, O-BENZYNE, REVERSIBLE MOLECULAR CAPSULES, zeolites},
	isbn = {0002-7863},
	url = {<Go to ISI>://000085639200011},
	author = {Makeiff, D. A. and Pope, D. J. and Sherman, J. C.}
}
@article {4274,
	title = {New structures - new insights: Progress in structure analysis of nanoporous materials},
	journal = {Microporous and Mesoporous Materials},
	volume = {21},
	number = {4-6},
	year = {1998},
	note = {ISI Document Delivery No.: 116MWTimes Cited: 24Cited Reference Count: 33International Symposium on Zeolites and Microporous Crystals (ZMPC 97)AUG 24-27, 1997TOKYO, JAPANWaseda Univ, Kanto Dist Council Catalysis Soc Japan},
	month = {May},
	pages = {183-197},
	type = {Proceedings Paper},
	abstract = {In the recent past structure determination of microporous materials has experienced considerable developments in methodology. The FOCUS method: high resolution powder diffraction data used for direct method structure solution in combination with crystal chemistry based modelling. The models are retrieved from electron density maps calculated in direct method runs, energy minimized and checked through for realistic angles and distances values. The SUM-TF method: diffraction patterns at moderate resolution analysed with direct methods using a modified tangent formula which includes Patterson information for the structure solving. In this way the atomic resolution criterion for direct methods is bypassed. This overview gives a summary of the structures successfully solved using these new techniques. (C) 1998 Elsevier Science B.V. All rights reserved.},
	keywords = {CRYSTAL-STRUCTURE, kanemite, LAYER SILICATE, layer silicates, PATTERSON-FUNCTION ARGUMENTS, POWDER DIFFRACTION, POWDER DIFFRACTION DATA, REFLECTIONS, RESOLUTION, Rietveld analysis, RUB-15, RUB-18, structure solution, TANGENT FORMULA, VNI, zeolite, zeolites},
	isbn = {1387-1811},
	url = {<Go to ISI>://000075730000003},
	author = {Gies, H. and Marler, B. and Vortmann, S. and Oberhagemann, U. and Bayat, P. and Krink, K. and Rius, J. and Wolf, I. and Fyfe, C.}
}
@article {3696,
	title = {The structure of the low temperature (20 K) form of zeolite ZSM-11 derived from Si-29 MAS NMR spectroscopy, lattice energy minimization and Rietveld refinement},
	journal = {Zeitschrift Fur Kristallographie},
	volume = {211},
	number = {4},
	year = {1996},
	note = {ISI Document Delivery No.: UG444Times Cited: 8Cited Reference Count: 17},
	pages = {221-227},
	type = {Article},
	abstract = {The crystal structure of the low temperature form of ZSM-11 (structure code MEL) was refined from high resolution synchrotron X-ray powder diffraction data, recorded at 20 K. Based on the results of 2D Si-29 NMR investigations a model was obtained by energy minimization the Rietveld refinement of which converged in space group <I(4)over bar> (No. 82) [a = 20.019(2) Angstrom; c = 13.380(1) Angstrom] to R(I) = 0.143 and R(wp) = 0.126. Comparison of the theoretically predicted and experimentally determined structures against results from NMR experiments using the average T-T distance relationship between the structural parameters and the isotropic Si-29 chemical shifts did not show any correlation with the results of the structure refinement. However, with the values obtained from the energy-minimized structure model a good correlation between the structural parameters and the chemicals shifts of Si was obtained for one of the two possible assignments of the NMR chemical shifts to Si-sites. The fit of the energy minimized model to the experimental data set gave R(I) = 0.179 and R(wp) = 0.157. Since the NMR experiment gives direct information about the local ordering and structural state of the material this demonstrates the potential of the modeling experiment and also reveals the limits in accuracy and precision of the Rietveld structure refinement.},
	keywords = {beta, COMBINATION, CONNECTIVITIES, lattice energy minimization, NATURAL-ABUNDANCE, Rietveld refinement, Si-29 NMR, SOLID-STATE NMR, X-RAY-DIFFRACTION, zeolites},
	isbn = {0044-2968},
	url = {<Go to ISI>://A1996UG44400001},
	author = {Hochgrafe, M. and Marler, B. and Gies, H. and Fyfe, C. A. and Feng, Y. and Grondey, H. and Kokotailo, G. T.}
}
@article {2967,
	title = {AN IONIC HEAVY-ATOM EFFECT IN THE SOLID-STATE PHOTOCHEMISTRY OF A BETA,GAMMA-UNSATURATED KETONE},
	journal = {Journal of the American Chemical Society},
	volume = {116},
	number = {22},
	year = {1994},
	note = {ISI Document Delivery No.: PP754Times Cited: 13Cited Reference Count: 17},
	month = {Nov},
	pages = {10322-10323},
	type = {Note},
	keywords = {REACTIVITY, zeolites},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1994PP75400071},
	author = {Borecka, B. and Gudmundsdottir, A. D. and Olovsson, G. and Ramamurthy, V. and Scheffer, J. R. and Trotter, J.}
}
@article {2967,
	title = {AN IONIC HEAVY-ATOM EFFECT IN THE SOLID-STATE PHOTOCHEMISTRY OF A BETA,GAMMA-UNSATURATED KETONE},
	journal = {Journal of the American Chemical Society},
	volume = {116},
	number = {22},
	year = {1994},
	note = {ISI Document Delivery No.: PP754Times Cited: 13Cited Reference Count: 17},
	month = {Nov},
	pages = {10322-10323},
	type = {Note},
	keywords = {REACTIVITY, zeolites},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1994PP75400071},
	author = {Borecka, B. and Gudmundsdottir, A. D. and Olovsson, G. and Ramamurthy, V. and Scheffer, J. R. and Trotter, J.}
}
@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.}
}
