Search results for: calculation-of-nmr-and-epr-parameters

Calculation of NMR and EPR Parameters

Author : Martin Kaupp
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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.

International Conference on Quantum Chemical Calculations of NMR and EPR Parameters Held in Castle Smolenice Slovak Republic on September 14 18 1998

Author : Max-planck-inst fuer festkoerperfors- chung stuttgart (germany f r)
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This is the final proceedings for Quantum Chemical Calculations of NMR and EPR Parameters, 15 September 1998 - 19 September 1998. This is an interdisciplinary conference. Topics include issues and new methods in the theory and computational techniques involved in Nuclear Magnetic Resonance (NMR) and Electron Paramagnetic Resonance (EPR).

Quantum chemical calculations of NMR and EPR parameters

Author : Martin Kaupp
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Special Issue Quantum Chemical Calculations of NMR and EPR Parameters

Author : Martin Kaupp
File Size : 78.85 MB
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High Resolution NMR Spectroscopy

Author : Juha Vaara
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The theory and quantum-chemical calculations of the spectral parameters of nuclear magnetic resonance (NMR) are well established in the case of diamagnetic, closed-shell molecules. In contrast, NMR calculations of paramagnetic, open-shell molecules (pNMR) are scarce, limited by both assumptions within the underlying theoretical background as well as the availability of computational implementations. We discuss the systematic development of pNMR theory that recently culminated in a novel, general and systematic electronic structure approach for the shielding tensor and the associated chemical shift for paramagnetic, open-shell atoms, molecules, and nonmetallic solids. The approach has now been extended for the first time to a higher than doublet spin state as well as arbitrary spatial symmetry. The approach is formulated without reference to spin susceptibility, in contrast to the contemporary experimental procedure and approximate quantum-chemical treatment of axial zero-field splitting. As a result of the systematic procedure, all the temperature-dependent hyperfine shielding terms are generalized and, for example, the leading-order nonrelativistic dipolar term now provides an isotropic chemical shift contribution for species with triplet and higher spin multiplicity. Recent first-principles quantum-chemical calculations of pNMR chemical shifts are reviewed both using the novel theory as well as earlier approaches.

Principles and Applications of Density Functional Theory in Inorganic Chemistry I

Author : Nik Kaltsoyanis
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It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably no area of ch- istry has benefited more from the meteoric rise in density functional theory than inorganic chemistry. the ability to obtainreliable results in feasible ti- scales on systems containing heavy elements such as the d and f transition - tals has led to an enormous growth in computational inorganic chemistry. The inorganic chemical literature reflects this growth; it is almost impossible to open a modern inorganic chemistry journal without finding several papers devoted exclusively or in part to density functional theory calculations. The real imp- tance of the rise in density functional theory in inorganic chemistry is undou- edly the much closer synergy between theory and experiment than was p- viously posible. In these volumes, world-leading researchers describe recent developments in the density functional theory and its applications in modern inorganic and b- inorganic chemistry. These articles address key issues key issues in both sol- state and molecular inorganic chemistry, such as spectroscopy, mechanisms, catalysis, bonding and magnetism. The articles in volume I are more focussed on advances in density functional methodogy, while those in Volume II deal more with applications, although this is by no means a rigid distinction.

Internatinal Conference on Quantum Chemical Calculations of NMR and EPR Parameters

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High field EPR Spectroscopy on Proteins and Their Model Systems

Author : Klaus Möbius
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Understanding the major factors determining the specificity of transmembrane transfer processes in proteins is now a hot topic in molecular bio-science. Advanced electron paramagnetic resonance (EPR) at high magnetic fields is a powerful technique for characterizing the transient states of proteins in action. High-Field EPR Spectroscopy on Proteins and their Model Systems: characterization of Transient Paramagnetic States offers a comprehensive overview of experimental techniques in, and paradigmatic examples of, the application of high-field EPR spectroscopy in biology and chemistry. The book's focus is on the use of the technique in conjunction with site-specific mutation strategies and advanced quantum-chemical computation methods to reveal protein structure and dynamics. This yields new insights into biological processes at the atomic and molecular level. The theoretical and instrumental background of high-field EPR is described and examples of paradigmatic protein systems, such as photosynthetic reaction centres, are discussed in the light of recent investigations. Aspects of structure dynamics-function relations that are revealed by studying site-specific mutants are highlighted, thereby combining high-field EPR with genetic engineering techniques. The information obtained complements that obtained from protein crystallography, solid-state NMR, infrared and optical spectroscopy. The book documents both background knowledge and results of the latest research in the field. Unique features include comparisons of information content of EPR, ENDOR, Triple resonance, ESEEM and PELDOR taken at different microwave frequencies and magnetic fields. Coherent treatment of the subject by the leading Berlin high-field EPR laboratory covers the theoretical background as well as state-of-art research both in terms of instrumentation and application to biological systems. The book provides an outlook to future developments and references for further reading and is essential reading for postdoctoral scientists, professionals, academics and graduate students working in this field.

Annual Reports on NMR Spectroscopy

Author : Graham A. Webb
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The great importance of NMR in many areas of scientific research is once again highlighted in this volume of Annual Reports on NMR Spectroscopy. * Provides updates on the latest developments in NMR spectroscopy * Includes comprehensive review articles * Highlights the increasing importance of NMR spectroscopy as a technique for structural determination

High Resolution NMR Spectroscopy Understanding Molecules and their Electronic Structures

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The progress in nuclear magnetic resonance (NMR) spectroscopy that took place during the last several decades is observed in both experimental capabilities and theoretical approaches to study the spectral parameters. The scope of NMR spectroscopy for studying a large series of molecular problems has notably broadened. However, at the same time, it requires specialists to fully use its potentialities. This is a notorious problem and it is reflected in the current literature where this spectroscopy is typically only used in a routine way. Also, it is seldom used in several disciplines in which it could be a powerful tool to study many problems. The main aim of this book is to try to help reverse these trends. This book is divided in three parts dealing with 1) high-resolution NMR parameters; 2) methods for understanding high-resolution NMR parameters; and 3) some experimental aspects of high-resolution NMR parameters for studying molecular structures. Each part is divided into chapters written by different specialists who use different methodologies in their work. In turn, each chapter is divided into sections. Some features of the different sections are highlighted: it is expected that part of the readership will be interested only in the basic aspects of some chapters, while other readers will be interested in deepening their understanding of the subject dealt with in them. Shows how NMR parameters are useful for structure assignment as well as to obtain insight on electronic structures Emphasis on conceptual aspects Contributions by specialists who use the discussed methodologies in their everyday work

Calculation of Magnetic Properties of Paramagnetic Molecules

Author : Benjamin P. Pritchard
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While calculation of nuclear magnetic resonance (NMR) parameters and spectra areroutinely done for diamagnetic organic compounds, calculation of paramagnetic NMR(PNMR), in particular for compounds containing heavy elements, is at the forefront ofcomputational chemistry. Such calculations are often difficult, due to a variety of issues,including computational cost and extensive relativistic effects that require expensive cal-culations. This thesis outlines the use of DFT in the calculation of NMR and electronparamagnetic resonance (EPR) parameters of such compounds, including analysis of therole of relativistic effects and DFT delocalization error on selected heavy-metal complexes. Methods and code to generate PNMR shifts from calculated EPR data, and new analyticaltools, such as tools to analyze EPR parameters based on localized orbitals and currentdensity, are also discussed. An approach for analyzing spin and magnetization densitiesfrom multi-determinant wavefunction calculations is also outlined.

High Resolution NMR Spectroscopy

Author : Jochen Autschbach
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For heavy atoms, and for molecules with heavy atoms, a theoretical description of the electronic structure needs to consider the finite speed of light and Einstein’s special relativity. This chapter provides a brief introduction to special relativity and to relativistic methods in quantum chemistry. It is shown how these methods can be used to calculate NMR chemical shifts and indirect spin–spin coupling constants (J-coupling). A number of examples are discussed where relativistic effects have a significant influence on these NMR parameters. In some cases for example, for indirect spin–spin coupling involving 199Hg, relativistic effects may be larger than the total value calculated with a nonrelativistic method.

Nuclear Magnetic Resonance

Author : G A Webb
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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. For those wanting to become rapidly acquainted with specific areas of NMR, Nuclear Magnetic Resonance provides unrivalled scope of coverage. Seasoned practitioners of NMR will find this an invaluable source of current methods and applications. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading experts in their specialist fields, this series is designed to help the chemistry community keep current with the latest developments in their field. Each volume in the series is published either annually or biennially and is a superb reference point for researchers. www.rsc.org/spr

Advances in Physical Organic Chemistry

Author : John P. Richard
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Advances in Physical Organic Chemistry provides the chemical community with authoritative and critical assessments of the many aspects of physical organic chemistry. The field is a rapidly developing one, with results and methodologies finding application from biology to solid state physics. * Reviews the application of quantitative and mathematical methods towards understanding chemical problems * Multidisciplinary volumes cover organic, organometallic, bioorganic, enzymes and materials topics

New Applications of NMR in Drug Discovery and Development

Author : Leoncio Garrido
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This book presents a review of recent developments in NMR applications in pharmaceutical research. Consideration is given to consolidated and emerging techniques and methods in NMR, many of which are not widely applied but are likely to provide new opportunities for drug design. The first part of the book is dedicated to the description of NMR as a tool for the analysis of chemicals and interaction with targets. Particular emphasis is put on applications with unexploited potential for drug discovery and development. The next seven chapters describe NMR approaches to investigate in vivo models of interest in drug discovery and development, with the attention focused on anatomy, function, metabolism and molecular-cellular aspects. Finally, consideration is given to the application of in vivo NMR to the identification and characterization of biomarkers with the aim of monitoring the outcome of therapeutic intervention in selected human diseases, including the study of drug metabolism and toxicity. Aimed at NMR spectroscopists and pharmaceutical scientists, this title will be invaluable at putting NMR within context in its role in drug discovery and development. This resource will be essential reading for those both new and already active in these areas.

Gas Phase NMR

Author : Karol Jackowski
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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.

Transition Metals in Coordination Environments

Author : Ewa Broclawik
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This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.

Natural Products

Author : Dieter Sicker
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Written by experienced authors, this book presents numerous natural everyday products with a high range of structural diversity. Twenty natural products have been arranged in five sections, describing three alkaloids, five colored compounds, three carbohydrates and glycosides, seven terpenoids, and two aromatic compounds. Adopting a highly didactical approach, each chapter features a uniform structure: Background, in-depth information about isolation processes and structural characterization as well as a Q&A section at the end. Alongside the theoretical information many practical hints for the laboratory work are also included. A comprehensive overview of UV-, IR- and NMR-spectroscopy as well as mass-spectrometry for every exemplified compound is provided and the understanding of these methods is supported by concluding questions and exercises. Educating and entertaining, this full-color textbook turns the learning process into a real pleasure, not only for students in natural products chemistry but also experienced professionals.

Annual Reports on NMR Spectroscopy

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Annual Reports on NMR Spectroscopy provides a thorough and in-depth accounting of the progress made in nuclear magnetic resonance (NMR) spectroscopy and its many applications. 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 as much 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 resource for both specialists and non-specialists alike who want to become familiar with the new techniques and applications of NMR spectroscopy. 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

Handbook of Solid State Chemistry 6 Volume Set

Author : Richard Dronskowski
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This most comprehensive and unrivaled compendium in the field provides an up-to-date account of the chemistry of solids, nanoparticles and hybrid materials. Following a valuable introductory chapter reviewing important synthesis techniques, the handbook presents a series of contributions by about 150 international leading experts -- the "Who's Who" of solid state science. Clearly structured, in six volumes it collates the knowledge available on solid state chemistry, starting from the synthesis, and modern methods of structure determination. Understanding and measuring the physical properties of bulk solids and the theoretical basis of modern computational treatments of solids are given ample space, as are such modern trends as nanoparticles, surface properties and heterogeneous catalysis. Emphasis is placed throughout not only on the design and structure of solids but also on practical applications of these novel materials in real chemical situations.