Calculation Of Nmr And Epr Parameters

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Calculation Of Nmr And Epr Parameters

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Author : Martin Kaupp
language : en
Publisher: John Wiley & Sons
Release Date : 2006-03-06

Calculation Of Nmr And Epr Parameters written by Martin Kaupp and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-03-06 with Science categories.

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.

Principles And Applications Of Density Functional Theory In Inorganic Chemistry I

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Author : Nikolas Kaltsoyannis
language : en
Publisher: Springer Science & Business Media
Release Date : 2004-09-14

Principles And Applications Of Density Functional Theory In Inorganic Chemistry I written by Nikolas Kaltsoyannis and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-09-14 with Science categories.

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.

High Resolution Nmr Spectroscopy Understanding Molecules And Their Electronic Structures

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Author :
language : en
Publisher: Newnes
Release Date : 2013-06-08

High Resolution Nmr Spectroscopy Understanding Molecules And Their Electronic Structures written by and has been published by Newnes this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-08 with Science categories.

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

Multifrequency Electron Paramagnetic Resonance

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Author : Sushil K. Misra
language : en
Publisher: John Wiley & Sons
Release Date : 2011-03-31

Multifrequency Electron Paramagnetic Resonance written by Sushil K. Misra and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-03-31 with Science categories.

Filling the gap for a systematic, authoritative, and up-to-date review of this cutting-edge technique, this book covers both low and high frequency EPR, emphasizing the importance of adopting the multifrequency approach to study paramagnetic systems in full detail by using the EPR method. In so doing, it discusses not only the underlying theory and applications, but also all recent advances -- with a final section devoted to future perspectives.

Annual Reports On Nmr Spectroscopy

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Author : Graham A. Webb
language : en
Publisher: Elsevier
Release Date : 2007-05-09

Annual Reports On Nmr Spectroscopy written by Graham A. Webb and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-05-09 with Science categories.

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

High Resolution Nmr Spectroscopy

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Author : Juha Vaara
language : en
Publisher: Elsevier Inc. Chapters
Release Date : 2013-06-08

High Resolution Nmr Spectroscopy written by Juha Vaara and has been published by Elsevier Inc. Chapters this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-08 with Science categories.

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.

Nmr Crystallography

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Author : Robin K. Harris
language : en
Publisher: John Wiley & Sons
Release Date : 2012-12-19

Nmr Crystallography written by Robin K. Harris and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-19 with Science categories.

The content of this volume has been added to eMagRes (formerly Encyclopedia of Magnetic Resonance) - the ultimate online resource for NMR and MRI. The term "NMR Crystallography" has only recently come into common usage, and even now causes raised eyebrows within some parts of the diffraction community. The power of solid-state NMR to give crystallographic information has considerably increased since the CPMAS suite of techniques was introduced in 1976. In the first years of the 21st century, the ability of NMR to provide information to support and facilitate the analysis of single-crystal and powder diffraction patterns has become widely accepted. Indeed, NMR can now be used to refine diffraction results and, in favorable cases, to solve crystal structures with minimal (or even no) diffraction data. The increasing ability to relate chemical shifts (including the tensor components) to the crystallographic location of relevant atoms in the unit cell via computational methods has added significantly to the practice of NMR crystallography. Diffraction experts will increasingly welcome NMR as an allied technique in their structural analyses. Indeed, it may be that in the future crystal structures will be determined by simultaneously fitting diffraction patterns and NMR spectra. This Handbook is organised into six sections. The first contains an overview and some articles on fundamental NMR topics, followed by a section concentrating on chemical shifts, and one on coupling interactions. The fourth section contains articles describing how NMR results relate to fundamental crystallography concepts and to diffraction methods. The fifth section concerns specific aspects of structure, such as hydrogen bonding. Finally, four articles in the sixth section give applications of NMR crystallography to structural biology, organic & pharmaceutical chemistry, inorganic & materials chemistry, and geochemistry. About EMR Handbooks / eMagRes Handbooks The Encyclopedia of Magnetic Resonance (up to 2012) and eMagRes (from 2013 onward) publish 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 / eMagRes Handbooks on specific areas of NMR and MRI. The chapters of each of these handbooks will comprise a carefully chosen selection of articles from eMagRes. In consultation with the eMagRes Editorial Board, the EMR Handbooks / eMagRes 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 eMagRes at your fingertips! Visit: www.wileyonlinelibrary.com/ref/eMagRes View other eMagRes publications here

Conformational Concept For Synthetic Chemist S Use Principles And In Lab Exploitation

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Author : Anatoly M Belostotskii
language : en
Publisher: World Scientific
Release Date : 2015-09-17

Conformational Concept For Synthetic Chemist S Use Principles And In Lab Exploitation written by Anatoly M Belostotskii and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-09-17 with Science categories.

This innovative book presents an original account of the principles of conformational theory. It has a strong focus on computational methodologies for conformational space exploration. By revisiting basic conformational conventions, considering experimental results which are often misinterpreted by organic chemists, and qualitatively analyzing the potential energy surface, the book helps non-experts to understand molecular flexibility at the level required in contemporary research.The book shows synthetic organic chemists how to perform successful conformational studies using widespread calculation packages ('click computational chemistry') instead of being misguided by textbook-based conformational analysis. The monograph actually offers to synthetic chemists a new research tool that can significantly upgrade their ability to predict, or at least explain, regioselectivity and stereoselectivity in their own reactions.

Nuclear Magnetic Resonance

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Author : G A Webb
language : en
Publisher: Royal Society of Chemistry
Release Date : 2010-04-09

Nuclear Magnetic Resonance written by G A Webb and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-04-09 with Science categories.

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 aquainted 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.

Electron Paramagnetic Resonance

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Author : Bruce C Gilbert
language : en
Publisher: Royal Society of Chemistry
Release Date : 2012-11-30

Electron Paramagnetic Resonance written by Bruce C Gilbert and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-11-30 with Science categories.

Specialist Periodical Reports provide systematic and critical review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject, the series creates a unique service for the active research chemist with regular critical in-depth accounts of progress in particular areas of chemistry. Subject coverage of all volumes is very similar and publication is on an annual or biennial basis. As EPR continues to find new applications in virtually all areas of modern science, including physics, chemistry, biology and materials science, this series caters not only for experts in the field, but also those wishing to gain a general overview of EPR applications in a given area.