NMR和EPR参量的计算：原理与应用【英文版】↓↓

NMR和EPR参量的计算：原理与应用【英文版】↓↓

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.

Contents

Foreword XIII
List of Contributors XV

Part A Introductory Chapters

1 Introduction: The Quantum Chemical Calculation of NMR
and EPR Parameters 3
Martin Kaupp, Michael B
hl, 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 W
llen
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
J
rgen 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 B
hl
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

有中文的吗?

谢谢!辛苦了

还不懂，看看

好书，很少有这么理论化的书了

好啊，终于看到有关EPR的参考书了

So good!相当不错啊！

佩服，都是什么专业的人看的懂？难，看看吧，谢谢楼主！