Calculation of NMR and EPR Parameters

Martin Kaupp is Professor at the Institut für Anorganische Chemie at Universität Würzburg. 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 für Festkörperforschung in Stuttgart and at Université de Montréal, Canada, he completed his habilitation in Theoretical Chemistry in Stuttgart, before moving to Würzburg 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 Bühl is Research Associate in the Theoretical Department of the Max-Planck-Institut für Kohlenforschung in Mülheim/Ruhr (Germany) and lecturer at the University of Wuppertal. He was born in Würzburg 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 Zürich, before moving as a Heisenberg fellow to the MPI in Mülheim 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-Universität Bochum, Germany before he was working at the Université de Montréal, 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 ChaptersGeneral IntroductionTheory of NMR parameters. From Ramsey to relativity, 1953-1983Historical aspects of EPR parameter calculationsThe effective spin hamiltonian conceptFundamentals of non-relativistic and relativistic theory of NMR and ESR parameters B) NMR parameters, methodological aspectsChemical shifts with Hartree-Fock and density functional methodsSpin-spin coupling constants with HF and DFT methodsElectron-correlated methods for the calculation of NMR chemical shiftsSemiempirical methods for the calculation of NMR chemical shiftsRo-vibrational corrections to NMR parametersMolecular dynamics and NMR parameter calculationsUse of continuum solvent models in magnetic resonance parameter calculationsPerturbational and ECP calculation of relativistic effects in NMR shielding and spin-spin couplingCalculation of heavy-nucleus chemical shifts. Relativistic all-electron methodsRelativistic calculations of spin-spin coupling constantsCalculations of magnetic resonance parameters in solids and liquids using periodic boundary conditionsCalculation of nuclear quadrupole coupling constantsInterpretation of NMR chemical shiftsInterpretation of spin-spin coupling constantsFirst-principles calculations of paramagnetic NMR shifts C) NMR parameters, applicationsNMR parameters in proteins and nucleic acidsCharacterizing two-bond 13C-15N, 15N-15N, and 19F-15N spin-spin coupling constants across hydrogen bonds in ab initio EON-CCSD calculationsCalculation of NMR parameters in carbocation chemistryAromaticity indices from magnetic shieldingsFullerenesNMR of transition metal compoundsCharacterization of NMR tensors via experiment and theoryCalculation of nuclear magnetic resonance parameters in zeolites D) EPR parameters, methodological aspectsDFT calculations of EPR hyperfine coupling tensorsAb initio post-Hartree-Fock calculations of hyperfine coupling tensorsAlternative hyperfine operators for EPR and NMR Calculations of EPR g-tensors with density functional theoryAb initio calculations of g-tensorsZero-field splitting E) EPR parameters, applicationsComputation of Hyperfine Coupling Tensors to Complement EPR ExperimentsApplications to EPR in Bioinorganic Chemistry

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