Calculation of NMR and EPR Parameters – Theory and Applications

Martin Kaupp is Professor at the Institut fur Anorganische Chemie at Universitat Wurzburg. He was born in Stuttgart and studied chemistry in Stuttgart and Cincinnati, before carrying out his PhD thesis in Erlangen. After postdoctoral work at Max Planck Institut fur Festkorperforschung in Stuttgart and at Universite de Montreal, Canada, he completed his habilitation in Theoretical Chemistry in Stuttgart, before moving to Wurzburg in November 1999. His wide research interests include development and applications of quantum chemical methods to calculate NMR and EPR parameters, density functional theory, relativistic effects, bioradicals, and various aspects of computational bioinorganic, inorganic, and organometallic chemistry. Michael Buhl is Research Associate in the Theoretical Department of the Max Planck Institut fur Kohlenforschung in Mulheim/Ruhr (Germany) and lecturer at the University of Wuppertal. He was born in Wurzburg and did his studies in Erlangen including his thesis. He was a post doctoral fellow at the University of Georgia, Athens, GA (USA), then pursued his habilitation at the University of Zurich, before moving as a Heisenberg fellow to the MPI in Mulheim in 1999. He is interested in computational chemistry and applications to transition metal complexes, NMR parameters, and catalysis. Vladimir G. Malkin is a Leading Research Scientist at the Institute of Inorganic Chemistry of the Slovak Academy of Sciences (Bratislava, Slovak Republic). He was born in Russia and carried out his studies of Physics in the Novosibirsk). He was an Alexander von Humboldt fellow at the Ruhr Universitat Bochum, Germany before he was working at the Universite de Montreal, Canada. His major interests include development of quantum chemical methods for non relativistic and relativistic calculation of NMR and EPR parameters using Density Functional theory as well as new general approaches in quantum chemistry.

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