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.

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

Annual Reports on NMR Spectroscopy

Annual Reports on NMR Spectroscopy
Author:
Publisher: Academic Press
Total Pages: 378
Release: 2020-04-29
Genre: Science
ISBN: 0128209739

Annual Reports on NMR Spectroscopy, Volume 100, is a premier resource for both specialists and non-specialists who are looking to become familiar with new techniques and applications in NMR spectroscopy. Chapters in this new release cover In Operando NMR Studies, Recent Developments in Automotive Differential Analysis of NMR Results, Applications of SIMPSON to NMR Studies of Peptides and Proteins, Recent Developments in NMR Line Shape Analysis, and more. Serves as the premier resource for learning the new techniques and applications of NMR spectroscopy Provides a key reference for chemists and physicists using NMR spectroscopy to study the structure and dynamics of molecules Covers all aspects of molecular science, including MRI (Magnetic Resonance Imaging)

Annual Reports on NMR Spectroscopy

Annual Reports on NMR Spectroscopy
Author: Graham A. Webb
Publisher: Academic Press
Total Pages: 207
Release: 2012-03-26
Genre: Reference
ISBN: 0123970180

Nuclear magnetic resonance (NMR) is an analytical tool used by chemists and physicists to study the structure and dynamics of molecules. In recent years, no other technique has gained such significance as NMR spectroscopy. It is used in all branches of science in which precise structural determination is required and in which the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a premier means for the specialist and non-specialist alike to become familiar with new techniques and applications of NMR spectroscopy. Annual Reports on NMR Spectroscopy has established itself as a premier means for the specialist and non-specialist alike to become familiar with new techniques and applications of NMR spectroscopy

Multinuclear NMR

Multinuclear NMR
Author: J. Mason
Publisher: Springer Science & Business Media
Total Pages: 642
Release: 2012-12-06
Genre: Science
ISBN: 1461317835

With the power and range of modern pulse spectrometers the compass of NMR spec troscopy is now very large for a single book-but we have undertaken this. Our book covers the Periodic Table as multinuclear spectrometers do, and introductory chapters are devoted to the essentials of the NMR experiment and its products. Primary products are chemical shifts (including anisotropies), spin-spin coupling constants, and relaxation times; the ultimate product is a knowledge of content and constitution, dynamic as well as static. Our province is chemical and biochemical rather than physical or technical; only passing reference is made to metallic solids or unstable species, or to practical NMR spectroscopy. Our aim is depth as well as breadth, to explain the fundamental processes, whether of nuclear magnetic shielding, spin-spin coupling, relaxation, or the multiple pulse sequences that have allowed the development of high-resolution studies of solids, multidimensional NMR spectroscopy, techniques for sensitivity enhancement, and so on. This book therefore combines the functions of advanced textbook and reference book. For reasonably comprehensive coverage in a single volume we have sum marized the information in tables and charts, and included all leading references.