@article {1115,
	title = {Solid state NMR method for the determination of 3D zeolite framework/sorbate structures: H-1/Si-29 CP MAS NMR study of the high-loaded form of p-xylene in ZSM-5 and determination of the unknown structure of the low-loaded form},
	journal = {Journal of the American Chemical Society},
	volume = {127},
	number = {20},
	year = {2005},
	note = {ISI Document Delivery No.: 928AXTimes Cited: 22Cited Reference Count: 57},
	month = {May},
	pages = {7543-7558},
	type = {Article},
	abstract = {A general protocol is described for structure determinations of organic sorbate-zeolite complexes based on the selective, through-space, distance-dependent transfer of magnetization from protons in selectively deuterated organics to framework silicon nuclei. The method was developed using the known structure of the high-loaded ZSM-5/p-xylene complex containing p-xylene-d(6) or p-xylene-d(4). It was then applied to determine the unknown structure of the low-loaded ZSM-5/p-xylene complex using NMR alone. For the high-loaded complex improved data were obtained below 273 K, where slow motions and exchange processes of the p-xylene are eliminated. The general approach was validated by. the exact agreement of the experimental H-1-Si-29 CPMAS spectra obtained at a specific contact time and the complete 24-line spectra simulated using 1/T-CP vs M-2 correlations from only the six clearly resolved resonances. For the low-loaded complex the Si-29 resonances were assigned at 267 K, and variable contact time CP experiments were carried out between 243 and 173 K using the same specifically deuterated p-xylenes. All possible locations and orientations of the p-xylene guests were sampled, and those solutions that gave acceptable linear 1/T-CP vs M-2 correlations were selected. The optimum p-xylene location in this temperature range was determined to be in the channel intersection with the long molecular axis parallel to [0,1,0] (ring center fractional coordinates {-0.009, 0.250, 0.541}) with the ring plane oriented at an angle of 30 +/- 3 degrees about the crystallographic b axis. A subsequent single-crystal X-ray study confirmed this predicted structure.},
	keywords = {3-DIMENSIONAL BONDING CONNECTIVITIES, CROSS-POLARIZATION, CRYSTAL STRUCTURE-ANALYSIS, LATTICE, MAGIC-ANGLE, NATURAL-ABUNDANCE, NUCLEAR-MAGNETIC-RESONANCE, PROTON-ENHANCED NMR, SINGLE-CRYSTAL, SPINNING NMR, structures},
	isbn = {0002-7863},
	url = {<Go to ISI>://000229244600061},
	author = {Fyfe, C. A. and Diaz, A. C. and Grondey, H. and Lewis, A. R. and Forster, H.}
}
@article {4106,
	title = {Nematic-isotropic phase coexistence in a Lebwohl-Lasher model binary liquid crystal mixture},
	journal = {Chemical Physics Letters},
	volume = {281},
	number = {1-3},
	year = {1997},
	note = {ISI Document Delivery No.: YP239Times Cited: 12Cited Reference Count: 31},
	month = {Dec},
	pages = {207-211},
	type = {Article},
	abstract = {Monte Carlo computer simulations were used to investigate the phase behaviour of a Lebwohl-Lasher binary liquid-crystal mixture. A finite-size scaling analysis confirmed the first-order nature of the transition. The calculated nematic-isotopic phase coexistence region and the orientational order parameters for the two species along the phase boundary for a sample system were found to deviate significantly from those predicted by a mean-field theory. Increasing the difference between the isotropic components of the pair-potential of the two species resulted in a broadening of the coexistence region. (C) 1997 Elsevier Science B.V.},
	keywords = {1ST-ORDER MELTING TRANSITION, ANISOTROPIC SYSTEMS, BEHAVIOR, COMPUTER-SIMULATION, fluctuations, LATTICE, LIPID BILAYERS, MONTE-CARLO, POTTS-MODEL},
	isbn = {0009-2614},
	url = {<Go to ISI>://000071256600031},
	author = {Polson, J. M. and Burnell, E. E.}
}
@inbook {3334,
	title = {One and two-dimensional solid-state NMR investigations of the three-dimensional structures of zeolite-organic sorbate complexes},
	booktitle = {Zeolites: A Refined Tool for Designing Catalytic Sites},
	series = {Studies in Surface Science and Catalysis},
	volume = {97},
	year = {1995},
	note = {ISI Document Delivery No.: BE46VTimes Cited: 2Cited Reference Count: 25Proceedings PaperInternational Zeolite SymposiumOCT 15-20, 1995QUEBEC CITY, CANADASARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	pages = {1-10},
	publisher = {Elsevier Science Publ B V},
	organization = {Elsevier Science Publ B V},
	address = {Amsterdam},
	keywords = {3-DIMENSIONAL BONDING CONNECTIVITIES, FORM, LATTICE, NATURAL-ABUNDANCE, PARA-XYLENE, TEMPERATURE, ZSM-5},
	isbn = {0-444-82130-9},
	url = {<Go to ISI>://A1995BE46V00001},
	author = {Fyfe, C. A. and Grondey, H. and Diaz, A. C. and Kokotailo, G. T. and Feng, Y. and Huang, Y. and Wongmoon, K. C. and Mueller, K. T. and Strobl, H. and Lewis, A. R.},
	editor = {Bonneviot, L. and Kaliaguine, S.}
}
