Martin Kaupp (Editor), Michael Bühl (Editor), Vladimir G. Malkin (Editor) ISBN: 3-527-30779-6 Hardcover 621 pages July 2004 Wiley List Price: US $242.00
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.
1 Introduction: The Quantum Chemical Calculation of NMR and EPR Parameters 3 Martin Kaupp, Michael Bhl, and Vladimir G. Malkin 2 Theory of NMR parameters. From Ramsey to Relativity, 1953 to 1983 7 Pekka Pyykk 3 Historical Aspects of EPR Parameter Calculations 21 Frank Neese and Markta L. Munzarov 4 The Effective Spin Hamiltonian Concept from a Quantum Chemical Perspective 33 Gerald H. Lushington 5 Fundamentals of Nonrelativistic and Relativistic Theory of NMR and EPR Parameters 43 Werner Kutzelnigg
Part B NMR Parameters, Methodological Aspects
6 Chemical Shifts with Hartree–Fock and Density Functional Methods 85 Christoph van Wllen 7 Spin–Spin Coupling Constants with HF and DFT Methods 101 Trygve Helgaker and Magdalena Pecul 8 Electron-Correlated Methods for the Calculation of NMR Chemical Shifts 123 Jrgen Gauss and John F. Stanton 9 Semiempirical Methods for the Calculation of NMR Chemical Shifts 141 Thomas Heine and Gotthard Seifert 10 Ro-Vibrational Corrections to NMR Parameters 153 Torgeir A. Ruden and Kenneth Ruud 11 Molecular Dynamics and NMR Parameter Calculations 175 Debra J. Searles and Hanspeter Huber 12 Use of Continuum Solvent Models in Magnetic Resonance Parameter Calculations 191 Ilaria Ciofini 13 Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin–Spin Coupling 209 Juha Vaara, Pekka Manninen, and Perttu Lantto 14 Calculation of Heavy-Nucleus Chemical Shifts. Relativistic All-Electron Methods 227 Jochen Autschbach 15 Relativistic Calculations of Spin–Spin Coupling Constants of Heavy Nuclei 249 Jochen Autschbach and Tom Ziegler 16 Calculations of Magnetic Resonance Parameters in Solids and Liquids Using Periodic Boundary Conditions 265 Chris J. Pickard and Francesco Mauri 17 Calculation of Nuclear Quadrupole Coupling Constants 279 Peter Schwerdtfeger, Markus Pernpointner, and Witold Nazarewicz 18 Interpretation of NMR Chemical Shifts 293 Martin Kaupp 19 Interpretation of Indirect Nuclear Spin–Spin Coupling Constants 307 Olga L. Malkina 20 First-Principles Calculations of Paramagnetic NMR Shifts 325 Seongho Moon and Serguei Patchkovskii
Part C NMR Parameters, Applications
21 NMR Parameters in Proteins and Nucleic Acids 341 David A. Case 22 Characterizing Two-Bond NMR 13C–15N, 15N–15N, and 19F–15N Spin–Spin Coupling Constants across Hydrogen Bonds Using Ab Initio EOM-CCSD Calculations 353 Janet E. Del Bene 23 Calculation of NMR Parameters in Carbocation Chemistry 371 Hans-Ullrich Siehl and Valerije Vrcˇek 24 Aromaticity Indices from Magnetic Shieldings 395 Zhongfang Chen, Thomas Heine, Paul v. R. Schleyer, and Dage Sundholm 25 Fullerenes 409 Thomas Heine 26 NMR of Transition Metal Compounds 421 Michael Bhl 27 Characterization of NMR Tensors via Experiment and Theory 433 Roderick E. Wasylishen 28 Calculations of Nuclear Magnetic Resonance Parameters in Zeolites 449 Annick Goursot and Dorothe Berthomieu Part D EPR Parameters, Methodological Aspects 29 DFT Calculations of EPR Hyperfine Coupling Tensors 463 Markta L. Munzarov 30 Ab Initio Post-Hartree–Fock Calculations of Hyperfine Coupling Tensors and Their Comparison with DFT Approaches 483 Bernd Engels 31 Alternative Fermi Contact Operators for EPR and NMR 493 Vitaly A. Rassolov and Daniel M. Chipman 32 Calculation of EPR g-Tensors with Density Functional Theory 505 Serguei Patchkovskii and Georg Schreckenbach 33 Ab Initio Calculations of g-Tensors 533 Gerald H. Lushington 34 Zero-Field Splitting 541 Frank Neese
Part E EPR Parameters, Applications
35 Computation of Hyperfine Coupling Tensors to Complement EPR Experiments 567 Fuqiang Ban, James W. Gauld, and Russell J. Boyd 36 Applications to EPR in Bioinorganic Chemistry 581 Frank Neese
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好啊，终于看到有关EPR的参考书了
