The Ab Initio Calculation of the Chemical Shift Tensor and Its Application for the Structure Determination in Ordered and Disordered Phases by Means of Solid-state Nuclear Magnetic Resonance PDF Download
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Author: Jan Sehnert
Publisher:
ISBN:
Category :
Languages : en
Pages : 233
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Book Description
Author: Jan Sehnert
Publisher:
ISBN:
Category :
Languages : en
Pages : 233
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Book Description
Author: Krystyna Kamienska-Trela
Publisher: Royal Society of Chemistry
ISBN: 1849732795
Category : Science
Languages : en
Pages : 553
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Book Description
As a spectroscopic method, nuclear magnetic resonance (NMR) has seen spectacular growth, both as a technique and in its applications. Today's applications of NMR span a wide range of scientific disciplines, from physics to biology to medicine. Each volume of Nuclear Magnetic Resonance comprises a combination of annual and biennial reports which together provide comprehensive coverage of the literature on this topic. This Specialist Periodical Report reflects the growing volume of published work involving NMR techniques and applications, in particular NMR of natural macromolecules, which is covered in two reports: NMR of Proteins and Nucleic Acids and NMR of Carbohydrates, Lipids and Membranes. In his foreword to the first volume, the then editor, Professor Robin Harris announced that the series would be a discussion on the phenomena of NMR and that articles will be critical surveys of the literature. This has certainly remained the case throughout the series, and in line with its predecessors, Volume 40 aims to provide a comprehensive coverage of the relevant NMR literature. For the current volume this relates to publications appearing between June 2009 and May 2010 (the nominal period of coverage in volume 1 was July 1970 to June 1971). Compared to the previous volume there are some new members of the reporting team. Theoretical Aspects of Spin-Spin Couplings are covered by J. Jazwinski, while E. Swiezewska and J.W3⁄4jcik provide an account of NMR of Carbohydrates, Lipids and Membranes.
Author: J. A. Tossell
Publisher: Springer Science & Business Media
ISBN: 9401116520
Category : Science
Languages : en
Pages : 586
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Book Description
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.
Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 886
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Book Description
Author: Graham A. Webb
Publisher: Springer Science & Business Media
ISBN: 1402039107
Category : Technology & Engineering
Languages : en
Pages : 1889
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Book Description
A comprehensive collection of the applications of Nuclear Magnetic Resonance (NMR), Magnetic Resonance Imaging (MRI) and Electron-Spin Resonance (ESR). Covers the wide ranging disciplines in which these techniques are used: * Chemistry; * Biological Sciences; * Pharmaceutical Sciences; * Medical uses; * Marine Science; * Materials Science; * Food Science. Illustrates many techniques through the applications described, e.g.: * High resolution solid and liquid state NMR; * Low resolution NMR, especially important in food science; * Solution State NMR, especially important in pharmaceutical sciences; * Magnetic Resonance Imaging, especially important for medical uses; * Electron Spin Resonance, especially important for spin-labelling in food, marine and medical studies.
Author: P. Politzer
Publisher: Elsevier
ISBN: 0080536700
Category : Science
Languages : en
Pages : 419
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Book Description
Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy.The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.
Author: R. Born
Publisher: Springer Science & Business Media
ISBN: 364260644X
Category : Technology & Engineering
Languages : en
Pages : 132
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Book Description
In NMR, it is well-known that the chemical shift conveys structural informa tion, e. g. a carbonyl carbon will have a resonance frequency appreciably dif ferent from a methyl carbon, etc. The relation between structure and chemical shift is mostly established by empirical rules on the basis of prior experience. It is only quite recently that the advent of both comparatively cheap comput ing power and novel quantum chemistry approaches have provided feasible routes to calculate the chemical shift at the ab initio level for molecules of reasonable size. This raises the question whether application of these novel theoretical concepts offers a means of obtaining new structural information for the complex chain molecules one deals with in polymer science. Solid state 13C-NMR spectra of glassy amorphous polymers display broad, partially structured resonance regions that reflect the underlying disorder of the polymer chains. The chemical shift responds to the variation of the ge ometry of the chain, and the broad resonance regions can be explained by an inhomogeneous superposition of various chain geometries (and thus chem ical shifts). In this review, we present a novel approach to combine polymer chain statistical models, quantum chemistry and solid state NMR to pro vide quantitative information about the local chain geometry in amorphous polymers. The statistical model yields the relative occurrence of the various geometries, and quantum chemistry (together with a force field geometry op timization) establishes the link between geometry and chemical shift.
Author: The Nuclear Magnetic Resonance Society of Japan
Publisher: Springer
ISBN: 9811059667
Category : Science
Languages : en
Pages : 634
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Book Description
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.
Author: Melinda J. Duer
Publisher: John Wiley & Sons
ISBN: 0470999381
Category : Science
Languages : en
Pages : 592
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Book Description
This book is for those familiar with solution-state NMR who are encountering solid-state NMR for the first time. It presents the current understanding and applications of solid-state NMR with a rigorous but readable approach, making it easy for someone who merely wishes to gain an overall impression of the subject without details. This dual requirement is met through careful construction of the material within each chapter. The book is divided into two parts: "Fundamentals" and "Further Applications." The section on Fundamentals contains relatively long chapters that deal with the basic theory and practice of solid-state NMR. The essential differences and extra scope of solid-state NMR over solution-state is dealt with in an introductory chapter. The basic techniques that all chapters rely on are collected into a second chapter to avoid unnecessary repetition later. Remaining chapters in the "Fundamentals" part deal with the major areas of solid-state NMR which all solid-state NMR spectroscopists should know about. Each begins with an overview of the topic that puts the chapter in context. The basic principles upon which the techniques in the chapter rely are explained in a separate section. Each of these chapters exemplifies the principles and techniques with the applications most commonly found in current practice. The "Further Applications" section contains a series of shorter chapters which describe the NMR techniques used in other, more specific areas. The basic principles upon which these techniques rely will be expounded only if not already in the Fundamentals part.
Author: Navnit Shah
Publisher: Springer
ISBN: 1493915983
Category : Medical
Languages : en
Pages : 702
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Book Description
This volume offers a comprehensive guide on the theory and practice of amorphous solid dispersions (ASD) for handling challenges associated with poorly soluble drugs. In twenty-three inclusive chapters, the book examines thermodynamics and kinetics of the amorphous state and amorphous solid dispersions, ASD technologies, excipients for stabilizing amorphous solid dispersions such as polymers, and ASD manufacturing technologies, including spray drying, hot melt extrusion, fluid bed layering and solvent-controlled micro-precipitation technology (MBP). Each technology is illustrated by specific case studies. In addition, dedicated sections cover analytical tools and technologies for characterization of amorphous solid dispersions, the prediction of long-term stability, and the development of suitable dissolution methods and regulatory aspects. The book also highlights future technologies on the horizon, such as supercritical fluid processing, mesoporous silica, KinetiSol®, and the use of non-salt-forming organic acids and amino acids for the stabilization of amorphous systems. Amorphous Solid Dispersions: Theory and Practice is a valuable reference to pharmaceutical scientists interested in developing bioavailable and therapeutically effective formulations of poorly soluble molecules in order to advance these technologies and develop better medicines for the future.
