Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin

• Pubblicazione: Weinheim, : Wiley-VCH, c2004
• Descrizione fisica: 1 online resource (623 p.)
• Disciplina: 543; 543.66; 543/.66
• Soggetto topico: Nuclear magnetic resonance spectroscopy; Electron paramagnetic resonance spectroscopy; Quantum chemistry
• Altri autori: KauppMartin BühlMichael MalkinVladimir G
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: Calculation of NMR and EPR Parameters; Contents; Foreword; List of Contributors; Part A Introductory Chapters; 1 Introduction: The Quantum Chemical Calculation of NMR and EPR Parameters; 2 Theory of NMR parameters. From Ramsey to Relativity, 1953 to 1983; 2.1 Introduction; 2.2 Spin-Spin Coupling; 2.3 Chemical Shifts; 2.4 General Aspects; 2.5 From 1983 to 2003; 3 Historical Aspects of EPR Parameter Calculations; 4 The Effective Spin Hamiltonian Concept from a Quantum Chemical Perspective; 5 Fundamentals of Nonrelativistic and Relativistic Theory of NMR and EPR Parameters; 5.1 Introduction ; 5.2 Classical Theory of the Interaction of a Charged Particle with an Electromagnetic Field5.3 Quantum Mechanical Hamiltonians in a Time-Independent Electromagnetic Field; 5.4 Perturbation Theory of Magnetic Effects; 5.5 Non-Relativistic Theory of EPR and NMR Parameters; 5.6 Relativistic Theory of Magnetic Properties; 5.7 The Leading Relativistic Corrections; 5.8 Concluding Remarks; Part B NMR Parameters, Methodological Aspects; 6 Chemical Shifts with Hartree-Fock and Density Functional Methods; 6.1 Introduction; 6.2 Linear Response and the Gauge Origin Problem ; 6.3 Determination of the First-Order Orbitals6.4 Distributed Gauge Origins, IGLO and GIAO Approaches; 6.5 Distributed Gauge Origins in Real Space, a "Continuous Set of Gauge Transformations"; 6.6 Beyond Pure Density Functional Theory; 6.7 Conclusions; 7 Spin-Spin Coupling Constants with HF and DFT Methods; 7.1 Introduction; 7.2 The Calculation of Indirect Nuclear Spin-Spin Coupling Constants; 7.3 Examples of Applications; 7.4 Conclusions; 8 Electron-Correlated Methods for the Calculation of NMR Chemical Shifts; 8.1 Introduction; 8.2 Theoretical Background ; 8.3 Electron-Correlated Treatment of NMR Chemical Shifts8.4 Special developments; 8.5 Numerical Results; 8.6 Summary and Outlook; 9 Semiempirical Methods for the Calculation of NMR Chemical Shifts; 9.1 Introduction; 9.2 Methods; 9.3 Representative Applications; 9.4 Concluding Remarks: Limitations of Semiempirical Methods for the Calculation of NMR Parameters; 10 Ro-Vibrational Corrections to NMR Parameters; 10.1 Introduction; 10.2 Perturbation Theory; 10.3 Other Approaches for Calculating Vibrationally Averaged NMR Properties; 10.4 Examples of Vibrational Contributions to NMR Properties ; 10.5 Summary11 Molecular Dynamics and NMR Parameter Calculations; 11.1 Introduction; 11.2 Methods; 11.3 Examples; 11.4 Summary and Conclusions; 12 Use of Continuum Solvent Models in Magnetic Resonance Parameter Calculations; 12.1 Introduction; 12.2 General Features of Continuum Models; 12.3 Applications of Continuum Models to the Prediction of NMR Parameters; 12.4 Applications of Continuum Models to the Prediction of EPR Parameters; 12.5 Conclusions; 13 Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin-Spin Coupling; 13.1 Introduction ; 13.2 Nuclear Shielding and Spin-Spin Coupling
• Sommario/riassunto: 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
• Titolo autorizzato: Calculation of NMR and EPR parameters
• ISBN: 1-280-52011-6; 9786610520114; 3-527-60496-0; 3-527-60167-8
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 996204187803316
• Lo trovi qui: Univ. di Salerno