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Nuclear Magnetic Resonance Spectra of Some 1,2,4-triazoles

Description: In the work undertaken here, NMR has been used to ascertain the structure of some 1,2,4-triazoles. The investigation provides information concerning the structure of potentially tautomeric triazoles such as hydroxy- and aminotriazole. Connected with this aspect of triazole chemistry is the larger problem of mesohydric tautomerism. The present study also yields information for a comparison of substituent effects in triazoles, N-heteroaromatic substances and benzene.
Date: January 1967
Creator: Creagh, Linda Truitt
Partner: UNT Libraries

Science Drivers and Technical Challenges for Advanced Magnetic Resonance

Description: This report recaps the "Science Drivers and Technical Challenges for Advanced Magnetic Resonance" workshop, held in late 2011. This exploratory workshop's goal was to discuss and address challenges for the next generation of magnetic resonance experimentation. During the workshop, participants from throughout the world outlined the science drivers and instrumentation demands for high-field dynamic nuclear polarization (DNP) and associated magnetic resonance techniques, discussed barriers to their advancement, and deliberated the path forward for significant and impactful advances in the field.
Date: March 7, 2013
Creator: Mueller, Karl T.; Pruski, Marek; Washton, Nancy M. & Lipton, Andrew S.
Partner: UNT Libraries Government Documents Department

Least Squares Magnetic-Field Optimization for Portable Nuclear Magnetic Resonance Magnet Design

Description: Single-sided and mobile nuclear magnetic resonance (NMR) sensors have the advantages of portability, low cost, and low power consumption compared to conventional high-field NMR and magnetic resonance imaging (MRI) systems. We present fast, flexible, and easy-to-implement target field algorithms for mobile NMR and MRI magnet design. The optimization finds a global optimum ina cost function that minimizes the error in the target magnetic field in the sense of least squares. When the technique is tested on a ring array of permanent-magnet elements, the solution matches the classical dipole Halbach solution. For a single-sided handheld NMR sensor, the algorithm yields a 640 G field homogeneous to 16 100 ppm across a 1.9 cc volume located 1.5 cm above the top of the magnets and homogeneous to 32 200 ppm over a 7.6 cc volume. This regime is adequate for MRI applications. We demonstrate that the homogeneous region can be continuously moved away from the sensor by rotating magnet rod elements, opening the way for NMR sensors with adjustable"sensitive volumes."
Date: March 27, 2008
Creator: Paulsen, Jeffrey L; Franck, John; Demas, Vasiliki & Bouchard, Louis-S.
Partner: UNT Libraries Government Documents Department

The Proton Nuclear Magnetic Resonance Spectra of Pyridines

Description: Report discussing the proton NMR spectra of 32 pyridines in two solvents, carbon tetrachloride and bezene-d6, are presented. The chemical-shift and differential-shift values are correlated with the substitutent position and with the solvent media. The ring protons and the protons on alkyl substituents are tabulated. The paramagnetic shift of the protons adjacent to the nitrogen is discussed, and a proposed structure for the pyridine-benzene complex that is consistent with the observed anomalous paramagnetic shift is presented. The utility of the data in the identification of pyridine compounds found in shale-oil naphtha is demonstrated.
Date: 1971
Creator: McDonald, F. R.; Decora, A. W. & Cook, G. L.
Partner: UNT Libraries Government Documents Department

Solution studies of ⁶Li enriched organolithium compounds using new NMR techniques

Description: With the values of 6Li T1 measured and the literature values of J(13C-6Li) for these compounds, three new 13C NMR techniques are developed for the analysis of organolithium compounds. Modifications to the spectrometer are discussed, as well as calibrations of the 6Li decoupler channel needed to set up these new experiments.
Date: May 1990
Creator: Ellington, Donald H. (Donald Howard)
Partner: UNT Libraries

Magnetic Resonance Facility (Fact Sheet)

Description: This fact sheet provides information about Magnetic Resonance Facility capabilities and applications at NREL's National Bioenergy Center. Liquid and solid-state analysis capability for a variety of biomass, photovoltaic, and materials characterization applications across NREL. NREL scientists analyze solid and liquid samples on three nuclear magnetic resonance (NMR) spectrometers as well as an electron paramagnetic resonance (EPR) spectrometer.
Date: March 1, 2012
Partner: UNT Libraries Government Documents Department


Description: This report covers the progress made on the title project for the project period. The study of coal chemical structure is a vital component of research efforts to develop better chemical utilization of coals, and for furthering our basic understanding of coal geochemistry. In this grant we are addressing several structural questions pertaining to coals with advances in state of the art solids NMR methods. The main activity during this granting period was a completion of a detailed comparative analysis of the suite of spectral editing techniques developed in our laboratory for this purpose. The appended report is a manuscript being submitted to the Journal of Magnetic Resonance on this subject.
Date: September 1, 1997
Partner: UNT Libraries Government Documents Department

Application of NMR Spectroscopy and Multidimensional Imaging to the Gelcasting Process and in-situ Real-Time Monitoring of Cross-Linking Polyacrylamide Gels

Description: In the gelcasting process, a slurry of ceramic powder in a solution of organic monomers is cast in a mold. The process is different from injection molding in that it separates mold-filling from setting during conversion of the ceramic slurry to a formed green part. In this work, NMR spectroscopy and imaging have been conducted for in-situ monitoring of the gelation process and for mapping the polymerization. ¹H nuclear magnetic resonance spectra have been obtained during polymerization of a premix of soluble reactive methacrylamide (monomer) and N, N'-methylene bisacrylamide (cross-linking molecules). The premix was polymerized by adding ammonium persulfate (initiator) and tetramethyl-ethylene-diamine (accelerator) to form long-chain, cross-linked polymers. The time-varying spin-lattice relaxation times T₁ during polymerization have been studied at 25 and 35 C, and the variation of spectra and T₁ with respect to extent of polymerization has been determined. To verify homogeneous polymerization, multidimensional NMR imaging was utilized for in-situ monitoring of the process. The intensities from the images are modeled and the correspondence shows a direct extraction of T₁ data from the images.
Date: April 1995
Creator: Ahuja, S.; Dieckman, S. L.; Gopalsami, Nachappa; Raptis, A. C. & Omatete, Oritsegbemi O.
Partner: UNT Libraries Government Documents Department

Nuclear Magnetic Resonance Imaging of Green-State Ceramics

Description: Proton (¹H) nuclear magnetic resonance (NMR) imaging techniques are investigated as a means to nondestructively characterize green-state (unfired) Si{sub 3}N{sub 4} ceramic components. Spectroscopic results indicate that the organic additives used in the injection molding of ceramics behave as soft solids, with broad spectral peak widths (T₂ <0.5 ms) and moderate multicomponent spin-lattice relaxation rates (T{sub 1} ranging from 11 ms to 1 s). Because of the intrinsically different spectral characteristics of the organic additives, conventional-solution NMR imaging techniques cannot be applied to these materials. Hence, the authors developed specialized NMR imaging accessories capable of applying high magnetic field gradients in a back-projection protocol. NMR images were acquired of injection-molded test bars that had been fabricated with different mixing and molding parameters. Organic concentrations determined from the NMR images were correlated with results obtained through destructive testing. The correlation suggests that NMR imaging is a viable technique for quantifying organics in injection-molded green-state ceramics.
Date: August 1990
Creator: Gopalsami, Nachappa; Dieckman, S. L.; Ellingson, W. A.; Botto, Robert E.; Wong, P. S.; Yeh, H. C. et al.
Partner: UNT Libraries Government Documents Department

Three-Dimensional Nuclear Magnetic Resonance Imaging of Green-State Ceramics

Description: Objective is the development of nuclear magnetic resonance imaging techniques and technology applicable to the nondestructive characterization of green-state ceramics. To this end, a three-dimensional (3-D) NMR imaging technique has been developed, based on a back-projection acquisition protocol in combination with image reconstruction techniques that are based on 3-D Radon transform inversion. The method incorporates the experimental flexibility to overcome many of the difficulties associated with imaging of solid and semisolid broad-line materials, and also provides contiguously sampled data in three dimensions. This technique has been evaluated as a nondestructive characterization method for determining the spatial distribution of organic additives in green-state injection-molded cylindrical Si₃N₄ tensile specimens. The technique has been evaluated on the basis of providing moderate image resolution over large sample volumes, high resolution over smaller specimen volumes, and sensitivity to variations in the concentration of organics. Resolution of 200 micrometers has been obtained with excellent sensitivity to concentration. A detailed account of the 3-D imaging results obtained from the study, a discussion of the difficulties and limitations of the imaging technique, and suggestions for technique and system improvements are included.
Date: September 1991
Creator: Dieckman, S. L.
Partner: UNT Libraries Government Documents Department

Raman and NMR Relaxation Studies of Molecular Dynamics in Liquids

Description: Raman vibrational bands are sensitive to fluctuations in the molecular environment. Variations in the bandwidth and peak position can then be utilized to monitor molecular forces and interactions present in condense phases. Nuclear Magnetic Resonance (NMR) provides a convenient probe for the study of molecular reorientation in liquids since nuclear spin relaxation times are dependent on the details of molecular motion. Presented here is the solvent study of the Raman bandwidths and frequency displacements of the mode of the compounds CH3MCI3 (M = C, Si, Ge, Sn) in a number of solvents of widely varying molecular structure. Also, a detailed isotope dilution study of the modes in CH2CI2/CD2CI2 mixtures is presented. In this set of experiments, I observed broadening of the v1 mode of CH2C12 upon dilution,which is the first experimental observation of such behavior. The temperature-dependent carbon-13 relaxation times and nuclear Overhauser enhancements in neat dichloromethane were measured. In this study we found that the molecular reorientation of this molecule was highly anisotropic, but could be well characterized assuming quasi-symmetric top behavior. In addition, in order to gain a more complete understanding of the reorientational dynamics in dichloromethane, we analyzed the 13-C NMR relaxation of CH2CI2 both in "inert" solvents of differing viscosities and in interactive solvents of varying Lewis basicities. Various theoretical models were also applied in order to characterize dichloromethane1s reorientational dynamics.
Date: August 1987
Creator: Rodriguez, Arturo A. (Arturo Angel)
Partner: UNT Libraries

Coherent Resonant Interaction and Harmonic Generation in Atomic Vapors

Description: This work examines the use of higher order multiphoton resonances in higher harmonic generation together with judicious exploitation of coherent interaction properties to achieve efficient harmonic generation. A detailed experimental study on third harmonic generation in two photon resonant coherent interaction and a theoretical study on four photon resonant coherent interaction have been conducted. Two photon resonant coheren propagation in lithium vapor (2S-4S and 2S-3D interaction) has been studied in detail as a function of phase and delay of the interacting pulse sequence. Under coherent lossless propagation of 90 phase shifted pulse pair, third harmonic generation is enhanced. A maximum energy conversion efficiency of 1% was measured experimentally. This experiment shows that phase correlated pulse sequence can be used to control multiphoton coherent resonant effects. A larger two photon resonant enhancement does not result in more efficient harmonic generation, in agreement with the theoretical prediction. An accurate (to at least 0.5 A°) measurement of intensity dependent Stark shift has been done with the newly developed "interferometric wavemeter." Stark shifts as big as several pulse bandwidths (of picosecond pulses) result in a poor tuning of multiphoton resonance and become a limiting factor of resonant harmonic generation. A complete theory has been developed for harmonic generation in a four photon resonant coherent interaction. A numerical application of the theory to the Hg atom successfully interprets the experimental observations in terms of the phase dependent stimulated Raman scattering. With the intensity required for four photon resonant transition, the calculation predicts a dramatic Stark shift effect which completely destroys the resonance condition. This model provides a basis for the development of future schemes for efficient higher order coherent upconversion.
Date: August 1987
Creator: Mukherjee, Nandini
Partner: UNT Libraries

SQUID-Detected Microtesla MRI in the presence of Metal

Description: In magnetic resonance imaging (MRI) performed at fields of 1 T and above, the presence of a metal insert can distort the image because of susceptibility differences within the sample and modification of the radiofrequency fields by screening currents. Furthermore, it is not feasible to perform nuclear magnetic resonance (NMR) spectroscopy or acquire a magnetic resonance image if the sample is enclosed in a metal container. Both problems can be overcome by substantially lowering the NMR frequency. Using a microtesla imaging system operating at 2.8 kHz, with a superconducting quantum interference device (SQUID) as the signal detector, we have obtained distortion-free images of a phantom containing a titanium bar and three-dimensional images of an object enclosed in an aluminum can; in both cases high-field images are inaccessible.
Date: September 6, 2006
Creator: Moessle, Michael; Han, Song-I.; Myers, Whittier; Lee, Seung-Kyun; Kelso, Nathan; Hatridge, Michael et al.
Partner: UNT Libraries Government Documents Department

Amplification of Xenon NMR and MRI by remote detection

Description: A novel technique is proposed in which a nuclear magneticresonance (NMR) spectrum or magnetic resonance image (MRI) is encoded andstored as spin polarization and is then moved to a different physicallocation to be detected. Remote detection allows the separateoptimization of the encoding and detection steps, permitting theindependent choice of experimental conditions, and excitation anddetection methodologies. In the first experimental demonstration of thistechnique, we show that NMR signal can be amplified by taking diluted129Xe from a porous sample placed inside a large encoding coil, andconcentrating it into a smaller detection coil. In general, the study ofNMR active molecules at low concentration that have low physical fillingfactor is facilitated by remote detection. In the second experiment, MRIinformation encoded in a very low field magnet (4-7mT) is transferred toa high field magnet (4.2 T) in order to be detected under optimizedconditions. Furthermore, remote detection allows the utilization ofultra-sensitive optical or superconducting detection techniques, whichbroadens the horizon of NMR experimentation.
Date: March 31, 2003
Creator: Moule, Adam J.; Spence, Megan M.; Han, Song-I.; Seeley, JulietteA.; Pierce, Kimberly L.; Saxena, Sunil et al.
Partner: UNT Libraries Government Documents Department

Isotropic proton-detected local-field nuclear magnetic resonancein solids

Description: A new nuclear magnetic resonance (NMR) method is presented which produces linear, isotropic proton-detected local-field spectra for InS spin systems in powdered samples. The method, HETeronuclear Isotropic Evolution (HETIE), refocuses the anisotropic portion of the heteronuclear dipolar coupling frequencies by evolving the system under a series of specially designed Hamiltonians and evolution pathways. The theory behind HETIE is represented along with experimental studies conducted on a powdered sample of ferrocene, demonstrating the methodology outlined in this paper. Applications of HETIE for structural determination in solid-state NMR are discussed.
Date: August 4, 2004
Creator: Havlin, Robert H.; Walls, Jamie D. & Pines, Alexander
Partner: UNT Libraries Government Documents Department


Description: Proton nuclear magnetic resonance (NMR) is used in the Earth Sciences as a means of obtaining information about the molecular-scale environment of fluids in porous geological materials. Laboratory experiments were conducted to advance our fundamental understanding of the link between the NMR response and the geochemical properties of geological materials. In the first part of this research project, we studied the impact of both the surface-area-to-volume ratio (S/V) of the pore space and the surface relaxivity on the NMR response of fluids in sand-clay mixtures. This study highlighted the way in which these two parameters control our ability to use NMR measurements to detect and quantify fluid saturation in multiphase saturated systems. The second part of the project was designed to explore the way in which the mineralogic form of iron, as opposed to simply the concentration of iron, affects the surface relaxation rate and, more generally, the NMR response of porous materials. We found that the magnitude of the surface relaxation rate was different for the various iron-oxide minerals because of changes in both the surface-area-to-volume ratio of the pore space, and the surface relaxivity. Of particular significance from this study was the finding of an anomalously large surface relaxivity of magnetite compared to that of the other iron minerals. Differences in the NMR response of iron minerals were seen in column experiments during the reaction of ferrihydrite-coated quartz sand with aqueous Fe(II) solutions to form goethite, lepidocrocite and magnetite; indicating the potential use of NMR as a means of monitoring geochemical reactions. The final part of the research project investigated the impact of heterogeneity, at the pore-scale, on the NMR response. This work highlighted the way in which the geochemistry, by controlling the surface relaxivity, has a significant impact on the link between NMR data and the microgeometry ...
Date: August 25, 2008
Creator: Knight, Rosemary
Partner: UNT Libraries Government Documents Department

Coal and Coal Constituent Studies by Advanced EMR Techniques

Description: Advanced electronic magnetic resonance (EMR) methods are used to examine properties of coals, chars, and molecular species related to constituents of coal. We have achieved substantial progress on upgrading the high field (HF) EMR (W-band, 95 GHz) spectrometers that are especially advantageous for such studies. Particularly, we have built a new second W-band instrument (Mark II) in addition to our Mark I. Briefly, Mark II features: (i) an Oxford custom-built 7 T superconducting magnet which is scannable from 0 to 7 T at up to 0.5 T/min; (ii) water-cooled coaxial solenoid with up to ±550 G scan under digital (15 bits resolution) computer control; (iii) custom-engineered precision feed-back circuit, which is used to drive this solenoid, is based on an Ultrastab 860R sensor that has linearity better than 5 ppm and resolution of 0.05 ppm; (iv) an Oxford CF 1200 cryostat for variable temperature studies from 1.8 to 340 K. During this grant period we have completed several key upgrades of both Mark I and II, particularly microwave bridge, W-band probehead, and computer interfaces. We utilize these improved instruments for HF EMR studies of spin-spin interaction and existence of different paramagnetic species in carbonaceous solids.
Date: March 31, 1998
Creator: Smirnov, Alex I.; Nilges, Mark J.; Belford, R. Linn & Clarkson, Robert B.
Partner: UNT Libraries Government Documents Department

Optically detected magnetic resonance studies on {pi}-conjugate polymers and novel carbon allotropes

Description: This report describes the following: introduction to photoluminescence detected magnetic resonance (PLDMR); introduction to {pi}-conjugated systems; PLDMR measurements on poly(p-phenylene)-type ladder polymers; PLMDR measurements on poly(p-phenylene ethylene); and PLDMR measurements on C{sub 70}, polythiophene, poly(p-phenylene vinylene) and Dan-40. Appendices to this report describe: Operation of ODMR (optically detected magnetic resonance) spectrometer; ODMR system parameters; and Special purpose circuitry.
Date: February 12, 1999
Creator: Partee, J.
Partner: UNT Libraries Government Documents Department