This book covers the recent NMR studies with the application of gaseous molecules. Among the comprehensively discussed aspects of the area it includes in particular: new multinuclear experiments that deliver spectral parameters of isolated molecules and provide the most accurate values of nuclear magnetic shielding, isotropic spin–spin coupling and relaxation times; advanced, precise and correct theoretical descriptions of spectral parameters of molecules as well as the application of gas-phase NMR measurements to chemical analysis and medicine. The progress of research in these fields is enormous and has rapidly changed our knowledge and understanding of molecular parameters in NMR spectroscopy. For example, accurate studies of the shielding for isolated molecules allow the exact determination of nuclear magnetic dipole moments, the calculated values of spectral parameters can be verified by precise gas-phase NMR measurements, and the application of hyperpolarized noble gases provides excellent MRI pictures of lungs. Aimed at graduates and researchers in spectroscopy, analytical chemistry and those researching the applications of NMR in medicine, this book presents the connections between sophisticated experiments, the theory of magnetic parameters and the exploration of new methods in practice.

For almost a decade, quantitative NMR spectroscopy (qNMR) has been established as valuable tool in drug analysis. In all disciplines, i. e. drug identification, impurity profiling and assay, qNMR can be utilized. Separation techniques such as high performance liquid chromatography, gas chromatography, super fluid chromatography and capillary electrophoresis techniques, govern the purity evaluation of drugs. However, these techniques are not always able to solve the analytical problems often resulting in insufficient methods. Nevertheless such methods find their way into international pharmacopoeias. Thus, the aim of the book is to describe the possibilities of qNMR in pharmaceutical analysis. Beside the introduction to the physical fundamentals and techniques the principles of the application in drug analysis are described: quality evaluation of drugs, polymer characterization, natural products and corresponding reference compounds, metabolism, and solid phase NMR spectroscopy for the characterization drug substances, e.g. the water content, polymorphism, and drug formulations, e.g. tablets, powders. This part is accompanied by more special chapters dealing with representative examples. They give more detailed information by means of concrete examples. Combines theory, techniques, and concrete applications—all of which closely resemble the laboratory experience Considers international pharmacopoeias, addressing the concern for licensing Features the work of academics and researchers, appealing to a broad readership

This is the first book to present the necessary quantum chemical methods for both resonance types in one handy volume, emphasizing the crucial interrelation between NMR and EPR parameters from a computational and theoretical point of view. Here, readers are given a broad overview of all the pertinent topics, such as basic theory, methodic considerations, benchmark results and applications for both spectroscopy methods in such fields as biochemistry, bioinorganic chemistry as well as with different substance classes, including fullerenes, zeolites and transition metal compounds. The chapters have been written by leading experts in a given area, but with a wider audience in mind. The result is the standard reference on the topic, serving as a guide to the best computational methods for any given problem, and is thus an indispensable tool for scientists using quantum chemical calculations of NMR and EPR parameters. A must-have for all chemists, physicists, biologists and materials scientists who wish to augment their research by quantum chemical calculations of magnetic resonance data, but who are not necessarily specialists in these methods or their applications. Furthermore, specialists in one of the subdomains of this wide field will be grateful to find here an overview of what lies beyond their own area of focus.

In recent years, there has been a major expansion of high pressure research providing unique information about systems of interest to a wide range of scientific disciplines. Since nuclear magnetic resonance has been applied to a wide spec trum of problems in chemistry, physics and biochemistry, it is not surprising to find that high pressure NMR techniques have also had many applications in these fields of science. Clearly, the high information content of NMR experiments combined with high pressure provides a powerful tool in modern chem istry. It is the aim of this monograph, in the series on NMR Basic Principles and Progress, to illustrate the wide range of prob lems which can be successfully studied by high pressure NMR. Indeed, the various contributions in this volume discuss studies of interest to physics, chemical physics, biochemistry, and chemical reaction kinetics. In many different ways, this monograph demonstrates the power of modern experimental and theoretical techniques to investigate very complex systems. The first contribution, by D. Brinkman, deals with NMR and NQR studies of superionic conductors and high-Tc supercon ductors at high pressure. Pressure effects on phase transitions, detection of new phases, and pressure effects on diffusion and spin-lattice relaxation, represent a few of the topics discussed in this contribution of particular interest to solid state physics.

This book describes the advanced developments in methodology and applications of NMR spectroscopy to life science and materials science. Experts who are leaders in the development of new methods and applications of life and material sciences have contributed an exciting range of topics that cover recent advances in structural determination of biological and material molecules, dynamic aspects of biological and material molecules, and development of novel NMR techniques, including resolution and sensitivity enhancement. First, this book particularly emphasizes the experimental details for new researchers to use NMR spectroscopy and pick up the potentials of NMR spectroscopy. Second, the book is designed for those who are involved in either developing the technique or expanding the NMR application fields by applying them to specific samples. Third, the Nuclear Magnetic Resonance Society of Japan has organized this book not only for NMR members of Japan but also for readers worldwide who are interested in using NMR spectroscopy extensively.

This book covers the recent NMR studies with the application of gaseous molecules. Among the comprehensively discussed aspects of the area it includes in particular: new multinuclear experiments that deliver spectral parameters of isolated molecules and provide the most accurate values of nuclear magnetic shielding, isotropic spin6spin coupling and relaxation times; advanced, precise and correct theoretical descriptions of spectral parameters of molecules as well as the application of gas-phase NMR measurements to chemical analysis and medicine. The progress of research in these fields is enormous and has rapidly changed our knowledge and understanding of molecular parameters in NMR spectroscopy. For example, accurate studies of the shielding for isolated molecules allow the exact determination of nuclear magnetic dipole moments, the calculated values of spectral parameters can be verified by precise gas-phase NMR measurements, and the application of hyperpolarized noble gases provides excellent MRI pictures of lungs. Aimed at graduates and researchers in spectroscopy, analytical chemistry and those researching the applications of NMR in medicine, this book presents the connections between sophisticated experiments, the theory of magnetic parameters and the exploration of new methods in practice.

Modern approaches to the theoretical computation and experimental determination of NMR shielding tensors are described in twenty-nine papers based on lectures presented at the NATO ARW. All of the most popular computational methods are reviewed and recent progress is described in their application to chemical, biochemical, geochemical and materials science problems. Experimental studies on NMR shieldings in gases, liquids and solids are also included, with special emphasis placed upon the relationship between NMR shielding and geometric structure and upon tests of the accuracy of the various computational methods. Qualitative MO schemes and semiempirical approaches are also considered in light of the computational results. This is a valuable book for anyone interested in how the NMR shielding tensor can be used to determine the geometric and electronic structures of molecules and solids. (abstract) Modern methods for computing and measuring nuclear magnetic resonance shielding tensors are described in papers by a great number of leaders in the field. The most popular methods for quantum mechanically calculating NMR shielding tensors are reviewed and many applications of these methods are described to problems in chemistry, biochemistry, geochemistry and materials science. The focus of the papers is on the relationship of the NMR shielding tensor to the geometric and electronic structure of molecules or solids.

NMR of Paramagnetic Molecules: Applications to Metallobiomolecules and Models, Second Edition is a self-contained, comprehensive reference for chemists, physicists, and life scientists whose research involves analyzing paramagnetic compounds. Since the previous edition of this book was published, there have been many advancements in the field of paramagnetic NMR spectroscopy. This completely updated and expanded edition contains the latest fundamental theory and methods for mastery of this analytical technique. Users will learn how to interpret the NMR spectra of paramagnetic molecules, improve experimental techniques, and strengthen their understanding of the underlying theory and applications. - Reflects all advances in the field in a completely updated new edition - Presents new material on self-orientation residual dipolar couplings, solid state NMR, dynamic nuclear polarization, and paramagnetic restraints for structure calculations - Includes information relevant to paramagnetic molecules, metallobiomolecules, paramagnetic compounds, and paramagnetic NMR spectroscopy - Presents specific examples of paramagnetic inorganic species and experimental techniques for structure characterization

Providing the first comprehensive book on the current state of hyperpolarized Xenon-129 NMR and MRI, this book is guaranteed to appeal to a wide range of scientists interested in this growing field. It is intended to create synergy between the various communities working with this noble gas. Covering all topics from the production of the hyperpolarized gas to its applications, the editors have invited a leading team of experts to combine the physical chemistry within the various topics and across disciplines. The scope will range from the fundamental aspects of optical pumping to practical aspects of hyperpolarizers and hp-xenon handling. The applications section will focus on hyperpolarized xenon-129 detected in the dissolved phase or micro porous media where the chemical shift of xenon-129 can be used as a diagnostic probe. Appealing to researchers in the biomedical field and materials sciences, this reference book will provide background reading and future looking material in one place.