Calculation of NMR and EPR Parameters: Theory and ApplicationsMartin Kaupp, Michael Bühl, Vladimir G. Malkin John Wiley & Sons, 6 mars 2006 - 621 pages 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 des matières
Part B NMR Parameters Methodological Aspects | 83 |
Part C NMR Parameters Applications | 339 |
Part D EPR Parameters Methodological Aspects | 461 |
Part E EPR Parameters Applications | 565 |
| 593 | |
Autres éditions - Tout afficher
Calculation of NMR and EPR Parameters: Theory and Applications Martin Kaupp,Michael Bühl,Vladimir G. Malkin Aucun aperçu disponible - 2006 |
Calculation of NMR and EPR Parameters: Theory and Applications Martin Kaupp,Michael Bühl,Vladimir G. Malkin Aucun aperçu disponible - 2006 |
Expressions et termes fréquents
13C NMR ab initio approach approximation aromatic atoms Autschbach B3LYP basis set Bühl calculation of NMR carbocations carbon cation Chapter Chem Chemistry cluster computational contributions corrections coupling tensor density functional theory diamagnetic Dirac electron correlation energy equations Fermi-contact fullerenes g-tensor gauge origin geometry GIAO Hamiltonian Hartree–Fock Helgaker hydrogen bonds hyperfine coupling IGLO initio interaction isotropic Kaupp Kutzelnigg Lett magnetic field magnetic resonance matrix method molecular molecules NMR chemical shifts NMR parameters NMR spectroscopy nonrelativistic nuclear magnetic shielding nuclear shielding nuclear spin–spin coupling nuclei O. L. Malkina obtained one-electron operator orbitals paramagnetic perturbation theory Phys prediction properties proton Pyykkö quantum chemical radicals relativistic effects Schleyer shielding constants shielding tensor solvent spectra spectroscopy spin density spin–orbit coupling spin–spin coupling constants studies theoretical tion transition metal triplet V. G. Malkin Vaara wavefunction zeolite Ziegler
Fréquemment cités
Page xvii - Departments of Chemistry and Biochemistry The University of Texas at Austin Austin, TX 78712 USA...
Page 22 - GHz, of A. human serum transferrin; B. conalbumin (ovotransferrin); C. human lactoferrin; D. bovine lactoferrin. The Epr Spectra of Ferric Complexes of Transferrin Griffith has referred to the spin Hamiltonian as "a convenient resting place during the long trek from fundamental theory to the squiggles . . . which are the primary results of electron resonance experiments.