Calculation of NMR and EPR Parameters : Theory and Applications – 2004-08

By addebook • May 18th, 2009 • Category: Chemistry

Calculation of NMR and EPR Parameters : Theory and Applications – 2004-08
by: Martin Kaupp
en

3527307796 9783527307791 9783527604968

Calculation of NMR and EPR Parameters : Theory and Applications
ISBN: 3527307796
Author: Martin Kaupp
Publisher: John Wiley & Sons
Edition: (July 13, 2004)
Hardcover: 621 pages
URL: /http://www.amazon.com/exec/obidos/redirect?tag=songstech-20&path=ASIN/3527307796
Summary:
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.

Table of Contents 1 Introduction : the quantum chemical calculation of NMR and EPR parameters 3 2 Theory of NMR parameters. From Ramsey to relativity, 1953 to 1983 7 3 Historical aspects of EPR parameter calculations 21 4 The effective spin Hamiltonian concept from a quantum chemical perspective 33 5 Fundamentals of nonrelativistic and relativistic theory of NMR and EPR parameters 43 6 Chemical shifts with Hartree-Fock and density functional methods 85 7 Spin-spin coupling constants with HF and DFT methods 101 8 Electron-correlated methods for the calculation of NMR chemical shifts 123 9 Semiempirical methods for the calculation of NMR chemical shifts 141 10 Ro-vibrational corrections to NMR parameters 153 11 Molecular dynamics and NMR parameter calculations 175 12 Use of continuum solvent models in magnetic resonance parameter calculations 191 13 Perturbational and ECP calculation of relativistic effects in NMR shielding and spin-spin coupling 209 14 Calculation of heavy-nucleus chemical shifts, relativistic all-electron methods 227 15 Relativistic calculations of spin-spin coupling constants of heavy nuclei 249 16 Calculations of magnetic resonance parameters in solids and liquids using periodic boundary conditions 265 17 Calculation of nuclear quadrupole coupling constants 279 18 Interpretation of NMR chemical shifts 293 19 Interpretation of indirect nuclear spin-spin coupling constants 307 20 First-principles calculations of paramagnetic NMR shifts 325 21 NMR parameters in proteins and nucleic acids 341 22 Characterizing two-bond NMR [superscript 13]C-[superscript 15]N, [superscript 15]N-[superscript 15]N, and [superscript 19]F-[superscript 15]N spin-spin coupling constants across hydrogen bonds using ab initio EOM-CCSD calculations 353 23 Calculation of NMR parameters in carbocation chemistry 371 24 Aromaticity indices from magnetic shieldings 395 25 Fullerenes 409 26 NMR of transition metal compounds 421 27 Characterization of NMR tensors via experiment and theory 433 28 Calculations of nuclear magnetic resonance parameters in zeolites 449 29 DFT calculations of EPR hyperfine coupling tensors 463 30 Ab initio post-Hartree-Fock calculations of hyperfine coupling tensors and their comparison with DFT approaches 483 31 Alternative Fermi contact operators for EPR and NMR 493 32 Calculation of EPR g-tensors with density functional theory 505 33 Ab initio calculations of g-tensors 533 34 Zero-field splitting 541 35 Computation of hyperfine coupling tensors to complement EPR experiments 567 36 Applications to EPR in bioinorganic chemistry 581

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