@article {1398,
	title = {Optimization, standardization, and testing of a new NMR method for the determination of zeolite host-organic guest crystal structures},
	journal = {Journal of the American Chemical Society},
	volume = {128},
	number = {36},
	year = {2006},
	note = {ISI Document Delivery No.: 081BJTimes Cited: 15Cited Reference Count: 42Fyfe, Colin A. Brouwer, Darren H.},
	month = {Sep},
	pages = {11860-11871},
	type = {Article},
	abstract = {An optimized and automated protocol for determining the location of guest sorbate molecules in highly siliceous zeolites from Si-29 INADEQUATE and H-1/Si-29 cross polarization (CP) magic-angle spinning (MAS) NMR experiments is described. With the peaks in the Si-29 MAS NMR spectrum assigned to the unique Si sites in the zeolite framework by a 2D(29)Si INADEQUATE experiment, the location of the sorbate molecule is found by systematically searching for sorbate locations for which the measured rates of H-1/Si-29 cross polarization of the different Si sites correlate linearly with H-1/Si-29 second moments calculated from H-Si distances. Due to the H-1/Si-29 cross polarization being in the "slow CP regime" for many zeolite-sorbate complexes, it is proposed that the CP rate constants are best measured by H-1/Si-29 cross polarization drain experiments, if possible, to avoid complications that may arise from fast H-1 and Si-29 T-1 rho relaxations. An algorithm for determining the sorbate molecule location is described in detail. A number of ways to effectively summarize and display the large number of solutions which typically result from a prediction of the structure from the CP MAS NMR data are presented, including estimates of the errors involved in the structure determinations. As a working example throughout this paper, the structure of the low loaded rho-dichlorobenzene/ZSM-5 complex is determined under different conditions from solid-state H-1/Si-29 CP MAS NMR data, and the solutions are shown to be in excellent agreement with the known single-crystal X-ray diffraction structure. This structure determination approach is shown to be quite insensitive to the use of relative rate constants rather than absolute values, to the detailed structure of the zeolite framework, and relatively insensitive to temperature and motions.},
	keywords = {2ND MOMENT, CROSS-POLARIZATION, DETERMINATIONS, DISTANCE, H-ZSM-5, P-DICHLOROBENZENE, SINGLE-CRYSTAL, SOLID-STATE, SORBATE, SPINNING NMR, ZSM-5},
	isbn = {0002-7863},
	url = {<Go to ISI>://000240291900035},
	author = {Fyfe, C. A. and Brouwer, D. H.}
}
@article {1461,
	title = {The rotational spectrum and hyperfine structure of arsenic monophosphide, AsP},
	journal = {Journal of Molecular Spectroscopy},
	volume = {238},
	number = {1},
	year = {2006},
	note = {ISI Document Delivery No.: 061MMTimes Cited: 4Cited Reference Count: 40Leung, Flora Cooke, Stephen A. Gerry, Michael C. L.},
	month = {Jul},
	pages = {36-41},
	type = {Article},
	abstract = {Arsenic monophosphide has been prepared by laser ablation of arsenic in the presence of PH3. The J = 2-1 and 1-0 transitions in both the ground and first excited vibrational states have been measured with a cavity pulsed jet Fourier-transform microwave spectrometer. An improved equilibrium internuclear distance (r(e)) has been obtained. Hyperfine structure in the rotational spectrum of AsP has been resolved and has led to the first determinations of the As nuclear quadrupole coupling constant and both nuclear spin-rotation constants. The data enable the electronic structure of AsP to be compared with those of other mixed Group 15 diatomic molecules. (c) 2006 Elsevier Inc. All rights reserved.},
	keywords = {arsenic monophosphide microwave rotational spectrum, BiP, CONSTANTS, DENSITY-FUNCTIONAL THEORY, DISTANCE, ENERGY, equilibrium internuclear, Fourier transform, laser ablation, microwave spectrum, MOLECULES, of arsenic monophosphide, ORDER REGULAR APPROXIMATION, RESONANCE, SPIN-ROTATION, TENSORS},
	isbn = {0022-2852},
	url = {<Go to ISI>://000238876600004},
	author = {Leung, F. and Cooke, S. A. and Gerry, M. C. L.}
}
@article {993,
	title = {Recent developments in solid-state magic-angle spinning, nuclear magnetic resonance of fully and significantly isotopically labelled peptides and proteins},
	journal = {Philosophical Transactions of the Royal Society of London Series B-Biological Sciences},
	volume = {359},
	number = {1446},
	year = {2004},
	note = {ISI Document Delivery No.: 834XSTimes Cited: 7Cited Reference Count: 125},
	month = {Jun},
	pages = {997-1008},
	type = {Review},
	abstract = {In recent years, a large number of solid-state nuclear magnetic resonance (NMR) techniques have been developed and applied to the study of fully or significantly isotopically labelled (C-13, N-15 or C-13/N-15) biomolecules. In the past few years, the first structures of C-13/N-15-labelled peptides, Gly-Ile and Met-Leu-Phe, and a protein, Src-homology 3 domain, were solved using magic-angle spinning NMR, without recourse to any structural information obtained from other methods. This progress has been made possible by the development of NMR experiments to assign solid-state spectra and experiments to extract distance and orientational information. Another key aspect to the success of solid-state NMR is the advances made in sample preparation. These improvements will be reviewed in this contribution. Future prospects for the application of solid-state NMR to interesting biological questions will also briefly be discussed.},
	keywords = {assignment strategies, CHEMICAL-SHIFT ANISOTROPIES, CROSS-POLARIZATION, DIPOLAR-CORRELATION SPECTROSCOPY, DISTANCE, HIGH-FIELD, magic-angle spinning, MAS NMR, MEASUREMENTS, MEMBRANE-PROTEIN, NMR-SPECTROSCOPY, peptide and protein labelling, RESOLUTION, ROTATING SOLIDS, SH3 DOMAIN, SOLID-STATE NMR, SPECTRIN, structural parameters},
	isbn = {0962-8436},
	url = {<Go to ISI>://000222444800010},
	author = {Straus, S. K.}
}
@article {5080,
	title = {Location of the fluoride ion in tetrapropylammonium fluoride silicalite-1 determined by H-1/F-19/Si-29 triple resonance CP, REDOR, and TEDOR NMR experiments},
	journal = {Journal of the American Chemical Society},
	volume = {123},
	number = {28},
	year = {2001},
	note = {ISI Document Delivery No.: 451LFTimes Cited: 48Cited Reference Count: 50},
	month = {Jul},
	pages = {6882-6891},
	type = {Article},
	abstract = {The location of the fluoride ion in tetrapropylammonium fluoride silicalite-1 ([TPA]-F-[Si-MFI]), an as-synthesized siliceous zeolite with the MEI topology, has been unambiguously determined using solid-state NMR experiments alone. With the H-1 {\textendash}> Si-29 CP-INADEQUATE experiment, the 12 peaks in the highly resolved Si-29 MAS NMR spectrum of [TPA]-F-[Si-MFI] were assigned. Using these peak assignments it was possible to perform H-1/F-19/Si-29 triple resonance CP, REDOR, and TEDOR experiments to measure F-Si distances and thus locate the fluoride ion. It is covalently bonded to Si-9 in the [4(1)5(2)6(2)] cage of the zeolite framework and exchanges between two "mirror-related" Si-9 sites, making them equivalent on the NMR time scale. The importance of this result and the general applicability of the approach are discussed.},
	keywords = {3-DIMENSIONAL BONDING CONNECTIVITIES, 5-COORDINATE, CONTAINING OCTADECASIL, CROSS-POLARIZATION NMR, CRYSTAL-STRUCTURE, DETERMINATIONS, DISTANCE, MAS-NMR, NATURAL-ABUNDANCE, PROTON-ENHANCED NMR, SILICON, SOLID-STATE SI-29},
	isbn = {0002-7863},
	url = {<Go to ISI>://000169803000018},
	author = {Fyfe, C. A. and Brouwer, D. H. and Lewis, A. R. and Chezeau, J. M.}
}
@article {4550,
	title = {A comparison of NMR distance determinations in the solid state by cross polarization, REDOR, and TEDOR techniques},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {77},
	number = {11},
	year = {1999},
	note = {ISI Document Delivery No.: 253FETimes Cited: 14Cited Reference Count: 64},
	month = {Nov},
	pages = {1984-1993},
	type = {Article},
	abstract = {Solid-state NMR distance determinations using Hartmann-Hahn cross polarization between spin-1/2 nuclei (F-19/Si-29) are reported. F-19 {\textendash}> Si-29 polarization transfer for the T-1 silicon site in the clathrasil octadecasil shows an oscillatory behaviour as a function of the contact time. These oscillations were observed for non-spinning powder samples and also for different spinning speeds at the various MAS sideband matching conditions. Three analytical functions that allow efficient nonlinear least-square regression analyses of the experimental data to determine the internuclear distances for non-spinning powder samples as well as at the +/-1 and +/-2 MAS sideband matching conditions are reported. Using these functions, a F-19-Si-29 distance of 2.53 +/- 0.04 Angstrom was determined for the T-1 silicon in octadecasil from fitting of the oscillatory behaviour. This distance is in good agreement with that known from the X-ray structure and the previous F-19/Si-29 REDOR and TEDOR distance measurements. The advantages and limits of the different dipolar-based NMR techniques for heteronuclear distance determinations are examined and discussed.},
	keywords = {ANGLE-SPINNING NMR, cross polarization (CP), DISTANCE, distances F-19-Si-29, HELICAL PEPTIDE, HETERONUCLEAR DIPOLAR, interactions, INTERATOMIC, LOCK, NMR distance measurements, NUCLEAR-MAGNETIC-RESONANCE, octadecasil, PROTON-ENHANCED NMR, REDOR, ROTATIONAL-ECHO, SEQUENCES, SPIN-1/2 NUCLEI, TEDOR, TRANSIENT OSCILLATIONS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000083545300032},
	author = {Fyfe, C. A. and Lewis, A. R. and Chezeau, J. M.}
}
@article {3878,
	title = {Chain-structured cis-hydroxoaquachromium(III) complexes and their magnetic properties},
	journal = {Inorganic Chemistry},
	volume = {36},
	number = {19},
	year = {1997},
	note = {ISI Document Delivery No.: XV964Times Cited: 14Cited Reference Count: 16},
	month = {Sep},
	pages = {4147-4150},
	type = {Article},
	abstract = {{Antiferromagnetic coupling between chromium(III) atoms was found to exist in two cis-hydroxoaquachromiu-(III) complexes, having a chain structure with mu-H3O2- bridges. Compound 1, trans-[Cr(Py)(2)(H3O2)(2)]Cl (Py pyridine), consists of infinite chains of Cr(III) ions bridged by two H3O2- units with Cr...Cr and O...O separations of 5.2073(5) and 2.422(2) Angstrom, respectively. Compound 2, alpha-cis-[Cr(bispicen)(H3O2)]I-2 [bispicen = N,N{\textquoteright}-bis(2-pyridylmethyl)-1,2-ethanediamine], consists of infinite chains of Cr(III) ions bridged by one H3O2- unit with Cr...Cr and O...O separations of 5.6328(6) and 2.428(5) Angstrom, respectively. The exchange coupling constants},
	keywords = {BRIDGING LIGAND, DISTANCE, EXCHANGE, H3O2, IONS},
	isbn = {0020-1669},
	url = {<Go to ISI>://A1997XV96400001},
	author = {Ardon, M. and Bino, A. and Michelsen, K. and Pedersen, E. and Thompson, R. C.}
}
