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Calculation of NMR and EPR Parameters. Theory and Applications

  • ID: 2183021
  • Book
  • June 2004
  • 621 Pages
  • John Wiley and Sons Ltd
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While NMR and EPR are among the most important analytical tools used in identifying and characterizing molecules, their complexity makes the critical interpretation of the spectra difficult. One way of acquiring the desired information is to calculate the NMR and EPR parameters from first principles. 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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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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Martin Kaupp
Michael Bühl
Vladimir G. Malkin
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