Calculation of NMR and EPR Parameters: Theory and Applications

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:
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 Fullerenes 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