Solid-state Nuclear Magnetic Resonance and Computational Investigation of Half-integer Quadrupolar Nuclei

Solid-state Nuclear Magnetic Resonance and Computational Investigation of Half-integer Quadrupolar Nuclei
Author: Roshanak Teymoori
Publisher:
Total Pages: 276
Release: 2014
Genre: Nuclear magnetic resonance
ISBN:

This thesis is concerned with applications of modern solid-state NMR spectroscopy. Investigations of three quadrupolar nuclei (51V, 17O, and 23Na) are undertaken to demonstrate the practicality of solid-state nuclear magnetic resonance, SSNMR in studies of compounds containing these nuclei. The goal of each project is to gain insight into the effect of the local environment on the NMR observables. Vanadium-51 solid-state NMR has been used to study oxo- and peroxo-vanadium compounds. The 51V nucleus is examined to determine the vanadium magnetic shielding, MS and electric field gradient, EFG tensors. Density functional theory, DFT, has been utilized to calculate MS and EFG tensors to corroborate experimental data and to provide insight into the relationship between molecular and electronic structure. In addition the hyperbolic secant, HS pulse sequence has been used to provide spectra from which information about the shielding anisotropy of [V(O)(ONMe2)2]2O could be gained. An investigation of oxygen-17 solid-state NMR studies of ligand, 17OP(p-Anis)3 and complex of InI3[17OP(p-Anis)3]2 powder samples has also been carried out. Coordination of oxygen to indium causes a change in the 17O chemical shift tensor. DFT calculations are also utilized and the theoretical results are compared with the corresponding experimental values. Finally, solid-state sodium-23 NMR investigations of series of sodium salts, (sodium nitroprusside dihydrate, sodium bromate, sodium chlorate, sodium nitrate, sodium nitrite, sodium selenite and anhydrous disodium hydrogen phosphate) were carried out to determine 23Na MS and EFG tensor parameters. The CASTEP and BAND codes were employed to calculate the EFG and MS tensors. In addition, in the case of sodium nitroprusside solid-state 17O and 15N NMR studies, as well as computational investigations of the corresponding EFG and MS tensors, were undertaken. This Thesis reported the first experimental demonstration of sodium CS tensors determined from solid-state NMR spectroscopy of powder samples of these sodium salts. It also demonstrated the use of first-principles calculations, based on DFT theory in the CASTEP and BAND codes, to investigate the 23Na EFG and MS tensors for these sodium salts.

Multinuclear Solid-State Nuclear Magnetic Resonance of Inorganic Materials

Multinuclear Solid-State Nuclear Magnetic Resonance of Inorganic Materials
Author: Kenneth J.D. MacKenzie
Publisher: Elsevier
Total Pages: 748
Release: 2002-04-26
Genre: Science
ISBN: 0080537103

Techniques of solid state nuclear magnetic resonance (NMR) spectroscopy are constantly being extended to a more diverse range of materials, pressing into service an ever-expanding range of nuclides including some previously considered too intractable to provide usable results. At the same time, new developments in both hardware and software are being introduced and refined. This book covers the most important of these new developments. With sections addressed to non-specialist researchers (providing accessible answers to the most common questions about the theory and practice of NMR asked by novices) as well as a more specialised and up-to-date treatment of the most important areas of inorganic materials research to which NMR has application, this book should be useful to NMR users whatever their level of expertise and whatever inorganic materials they wish to study.

NMR of Quadrupolar Nuclei in Solid Materials

NMR of Quadrupolar Nuclei in Solid Materials
Author: Roderick E. Wasylishen
Publisher: John Wiley & Sons
Total Pages: 564
Release: 2012-12-19
Genre: Science
ISBN: 1118588843

NMR OF QUADRUPOLAR NUCLEI IN SOLID MATERIALS Over the past 20 years technical developments in superconducting magnet technology and instrumentation have increased the potential of NMR spectroscopy so that it is now possible to study a wide range of solid materials. In addition, one can probe the nuclear environments of many other additional atoms that possess the property of spin. In particular, it is possible to carry out NMR experiments on isotopes that have nuclear spin greater that 1⁄2 (i.e. quadrupolar nuclei). Since more that two-thirds of all NMR active isotopes are quadrupolar nuclei, applications of NMR spectroscopy with quadrupolar nuclei are increasing rapidly. The purpose of this handbook is to provide under a single cover the fundamental principles, techniques and applications of quadrupolar NMR as it pertains to solid materials. Each chapter has been prepared by an expert who has made significant contributions to out understanding and appreciation of the importance of NMR studies of quadrupolar nuclei in solids. The text is divided into three sections: The first provides the reader with the background necessary to appreciate the challenges in acquiring and interpreting NMR spectra of quadrupolar neclei in solids. The second presents cutting-edge techniques and methodology for employing these techniques to investigate quadrupolar nuclei in solids. The final section explores applications of solid-state NMR studies of solids ranging from investigations of dynamics, characterizations of biological samples, organic and inorganic materials, porous materials, glasses, catalysts, semiconductors and high-temperature superconductors. About EMR Handbooks The Encyclopedia of Magnetic Resonance (EMR) publishes a wide range of online articles on all aspects of magnetic resonance in physics, chemistry, biology and medicine. The existence-of this large number of articles, written by experts in various fields, is enabling the publication of a series of EMR Handbooks on specific areas of NMR and MRI. The chapters of each of these handbooks will comprise a carefully chosen selection of Encyclopedia articles. In consultation with the EMR Editorial Board, the EMR Handbooks are coherently planned in advance by specially-selected Editors, and new articles, are written (together with updates of some already existing articles) to give appropriate complete coverage. The handbooks are intended to be of value and interest to research students, postdoctoral fellows and other researchers learning about the scientific area in question and undertaking relevant experiments, whether in academia or industry. Have the content of this handbook and the complete content of the Encyclopedia of Magnetic Resonance at your fingertips! Visit: www.wileyonlinelibrary.com/ref/emr

Nuclear Magnetic Resonance

Nuclear Magnetic Resonance
Author: G. A. Webb
Publisher: Royal Society of Chemistry
Total Pages: 620
Release: 2005
Genre: Medical
ISBN: 0854043527

For those wanting to become rapidly acquainted with specific areas of NMR, this title provides unrivalled scope of coverage.

Nuclear Magnetic Resonance Studies of Interfacial Phenomena

Nuclear Magnetic Resonance Studies of Interfacial Phenomena
Author: Vladimir M. Gun'ko
Publisher: CRC Press
Total Pages: 1035
Release: 2013-04-08
Genre: Science
ISBN: 1466551690

Properties and applications of high surface area materials depend on interfacial phenomena, including diffusion, sorption, dissolution, solvation, surface reactions, catalysis, and phase transitions. Among the physicochemical methods that give useful information regarding these complex phenomena, nuclear magnetic resonance (NMR) spectroscopy is the