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Calculation of NMR and EPR Parameters: Theory and Applications

Martin Kaupp (Editor), Michael Bühl (Editor), Vladimir G. Malkin (Editor)
ISBN: 978-3-527-30779-1
621 pages
July 2004
Calculation of NMR and EPR Parameters: Theory and Applications (3527307796) cover image


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.
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Table of Contents

A) Introductory Chapters
General Introduction
Theory of NMR parameters. From Ramsey to relativity, 1953-1983
Historical aspects of EPR parameter calculations
The effective spin hamiltonian concept
Fundamentals of non-relativistic and relativistic theory of NMR and ESR parameters

B) NMR parameters, methodological aspects
Chemical shifts with Hartree-Fock and density functional methods
Spin-spin coupling constants with HF and DFT methods
Electron-correlated methods for the calculation of NMR chemical shifts
Semiempirical methods for the calculation of NMR chemical shifts
Ro-vibrational corrections to NMR parameters
Molecular dynamics and NMR parameter calculations
Use of continuum solvent models in magnetic resonance parameter calculations
Perturbational and ECP calculation of relativistic effects in NMR shielding and spin-spin coupling
Calculation of heavy-nucleus chemical shifts. Relativistic all-electron methods
Relativistic calculations of spin-spin coupling constants
Calculations of magnetic resonance parameters in solids and liquids using periodic boundary conditions
Calculation of nuclear quadrupole coupling constants
Interpretation of NMR chemical shifts
Interpretation of spin-spin coupling constants
First-principles calculations of paramagnetic NMR shifts

C) NMR parameters, applications
NMR parameters in proteins and nucleic acids
Characterizing two-bond 13C-15N, 15N-15N, and 19F-15N spin-spin coupling constants across hydrogen bonds in ab initio EON-CCSD calculations
Calculation of NMR parameters in carbocation chemistry
Aromaticity indices from magnetic shieldings
NMR of transition metal compounds
Characterization of NMR tensors via experiment and theory
Calculation of nuclear magnetic resonance parameters in zeolites

D) EPR parameters, methodological aspects
DFT calculations of EPR hyperfine coupling tensors
Ab initio post-Hartree-Fock calculations of hyperfine coupling tensors
Alternative hyperfine operators for EPR and NMR
Calculations of EPR g-tensors with density functional theory
Ab initio calculations of g-tensors
Zero-field splitting

E) EPR parameters, applications
Computation of Hyperfine Coupling Tensors to Complement EPR Experiments
Applications to EPR in Bioinorganic Chemistry
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Author Information

Martin Kaupp is Professor at the Institut für Anorganische Chemie at Universität Würzburg. He was born in Stuttgart and studied chemistry in Stuttgart and Cincinnati, before carrying out his PhD thesis in Erlangen. After postdoctoral work at Max-Planck-Institut für Festkörperforschung in Stuttgart and at Université de Montréal, Canada, he completed his habilitation in Theoretical Chemistry in Stuttgart, before moving to Würzburg in November 1999. His wide research interests include development and applications of quantum chemical methods to calculate NMR and EPR parameters, density functional theory, relativistic effects, bioradicals, and various aspects of computational bioinorganic, inorganic, and organometallic chemistry.

Michael Bühl is Research Associate in the Theoretical Department of the Max-Planck-Institut für Kohlenforschung in Mülheim/Ruhr (Germany) and lecturer at the University of Wuppertal. He was born in Würzburg and did his studies in Erlangen including his thesis. He was a post-doctoral fellow at the University of Georgia, Athens, GA (USA), then pursued his habilitation at the University of Zürich, before moving as a Heisenberg fellow to the MPI in Mülheim in 1999. He is interested in computational chemistry and applications to transition metal complexes, NMR parameters, and catalysis.

Vladimir G. Malkin is a Leading Research Scientist at the Institute of Inorganic Chemistry of the Slovak Academy of Sciences (Bratislava, Slovak Republic). He was born in Russia and carried out his studies of Physics in the Novosibirsk). He was an Alexander von Humboldt fellow at the Ruhr-Universität Bochum, Germany before he was working at the Université de Montréal, Canada. His major interests include development of quantum-chemical methods for non-relativistic and relativistic calculation of NMR and EPR parameters using Density Functional theory as well as new general approaches in quantum chemistry.

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"... does an admirable job of presenting snapshot pictures of specific topics...an excellent starting point..." Journal of the American Chemical Society
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