Calculation Of Nmr And Epr Parameters

Author : Martin Kaupp
Publisher : John Wiley & Sons
ISBN 13 : 3527604960
Total Pages : 621 pages
Book Rating : 4.68/5 ( download)

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Download or read book Calculation of NMR and EPR Parameters written by Martin Kaupp and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 621 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Nikolas Kaltsoyannis
Publisher : Springer Science & Business Media
ISBN 13 : 9783540218609
Total Pages : 210 pages
Book Rating : 4.02/5 ( download)

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Download or read book Principles and Applications of Density Functional Theory in Inorganic Chemistry I written by Nikolas Kaltsoyannis and published by Springer Science & Business Media. This book was released on 2004-09-14 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Evgenii Talsi
Publisher : CRC Press
ISBN 13 : 1351647768
Total Pages : 349 pages
Book Rating : 4.62/5 ( download)

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Download or read book Applications of EPR and NMR Spectroscopy in Homogeneous Catalysis written by Evgenii Talsi and published by CRC Press. This book was released on 2017-04-07 with total page 349 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews advances in important and practically relevant homogeneous catalytic transformations, such as single-site olefin polymerizations and chemo- and stereo-selective oxidations. Close attention is paid to the experimental investigation of the active sites of catalytic oxidation systems and their mechanisms. Major subjects include the applications of NMR and EPR spectroscopic techniques and data obtained by other physical methods. The book addresses a broad readership and focus on widespread techniques available in labs with NMR and EPR spectrometers.

Author : Juha Vaara
Publisher : Elsevier Inc. Chapters
ISBN 13 : 0128082976
Total Pages : 456 pages
Book Rating : 4.73/5 ( download)

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Download or read book High Resolution NMR Spectroscopy written by Juha Vaara and published by Elsevier Inc. Chapters. This book was released on 2013-06-08 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Klaus Möbius
Publisher : Royal Society of Chemistry
ISBN 13 : 0854043683
Total Pages : 393 pages
Book Rating : 4.82/5 ( download)

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Download or read book High-field EPR Spectroscopy on Proteins and Their Model Systems written by Klaus Möbius and published by Royal Society of Chemistry. This book was released on 2009 with total page 393 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Graham A. Webb
Publisher : Elsevier
ISBN 13 : 9780080475875
Total Pages : 312 pages
Book Rating : 4.76/5 ( download)

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Download or read book Annual Reports on NMR Spectroscopy written by Graham A. Webb and published by Elsevier. This book was released on 2007-05-09 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 grown to such importance as NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where 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 nonspecialist alike to become familiar with new techniques and applications of 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

Author : Wilfred Raymond Hagen
Publisher : CRC Press
ISBN 13 : 1420059580
Total Pages : 264 pages
Book Rating : 4.88/5 ( download)

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Download or read book Biomolecular EPR Spectroscopy written by Wilfred Raymond Hagen and published by CRC Press. This book was released on 2008-12-22 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive, Up-to-Date Coverage of Spectroscopy Theory and its Applications to Biological SystemsAlthough a multitude of books have been published about spectroscopy, most of them only occasionally refer to biological systems and the specific problems of biomolecular EPR (bioEPR). Biomolecular EPR Spectroscopy provides a practical introduction t

Author :
Publisher : Newnes
ISBN 13 : 0444594140
Total Pages : 448 pages
Book Rating : 4.43/5 ( download)

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Download or read book High Resolution NMR Spectroscopy: Understanding Molecules and their Electronic Structures written by and published by Newnes. This book was released on 2013-06-08 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Author : Jochen Autschbach
Publisher : Elsevier Inc. Chapters
ISBN 13 : 0128082984
Total Pages : 456 pages
Book Rating : 4.80/5 ( download)

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Download or read book High Resolution NMR Spectroscopy written by Jochen Autschbach and published by Elsevier Inc. Chapters. This book was released on 2013-06-08 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Author : Karol Jackowski
Publisher : Royal Society of Chemistry
ISBN 13 : 1782623817
Total Pages : 400 pages
Book Rating : 4.16/5 ( download)

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Download or read book Gas Phase NMR written by Karol Jackowski and published by Royal Society of Chemistry. This book was released on 2016-02-09 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.