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Calculation of NMR and EPR parameters : theory and applications / [edited by] Martin Kaupp, Michael Bèuhl, Vladimir G. Malkin
| Calculation of NMR and EPR parameters : theory and applications / [edited by] Martin Kaupp, Michael Bèuhl, Vladimir G. Malkin |
| Pubbl/distr/stampa | Weinheim : Wiley-VCH, c2004 |
| Descrizione fisica | xviii, 603 p. : ill. ; 25 cm |
| Disciplina | 543.66 |
| Altri autori (Persone) |
Kaupp, Martin
Bèuhl, Michael Malkin, Vladimir G. |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Electron paramagnetic resonance spectroscopy Quantum chemistry |
| ISBN | 3527307796 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991003798269707536 |
| Weinheim : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin
| Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2004 |
| Descrizione fisica | 1 online resource (623 p.) |
| Disciplina |
543
543.66 543/.66 |
| Altri autori (Persone) |
KauppMartin
BühlMichael MalkinVladimir G |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Electron paramagnetic resonance spectroscopy Quantum chemistry |
| ISBN |
1-280-52011-6
9786610520114 3-527-60496-0 3-527-60167-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| 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 |
| Record Nr. | UNISA-996204187803316 |
| Weinheim, : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin
| Calculation of NMR and EPR parameters [[electronic resource] ] : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2004 |
| Descrizione fisica | 1 online resource (623 p.) |
| Disciplina |
543
543.66 543/.66 |
| Altri autori (Persone) |
KauppMartin
BühlMichael MalkinVladimir G |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Electron paramagnetic resonance spectroscopy Quantum chemistry |
| ISBN |
1-280-52011-6
9786610520114 3-527-60496-0 3-527-60167-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| 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 |
| Record Nr. | UNINA-9910830592503321 |
| Weinheim, : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Calculation of NMR and EPR parameters : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin
| Calculation of NMR and EPR parameters : theory and applications / / [edited by] Martin Kaupp, Michael Bühl, Vladimir G. Malkin |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2004 |
| Descrizione fisica | 1 online resource (623 p.) |
| Disciplina |
543
543.66 543/.66 |
| Altri autori (Persone) |
KauppMartin
BühlMichael MalkinVladimir G |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Electron paramagnetic resonance spectroscopy Quantum chemistry |
| ISBN |
1-280-52011-6
9786610520114 3-527-60496-0 3-527-60167-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| 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 |
| Record Nr. | UNINA-9910840999503321 |
| Weinheim, : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Differentiation of chiral compounds using NMR spectroscopy / / by Thomas J. Wenzel
| Differentiation of chiral compounds using NMR spectroscopy / / by Thomas J. Wenzel |
| Autore | Wenzel Thomas J. |
| Edizione | [Second edition.] |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : John Wiley & Sons, , 2018 |
| Descrizione fisica | 1 online resource (1,233 pages) |
| Disciplina | 543.66 |
| Soggetto topico |
Chirality
Nuclear magnetic resonance spectroscopy Chemical tests and reagents |
| ISBN |
1-119-32477-7
1-119-32476-9 1-119-32478-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910555107503321 |
Wenzel Thomas J.
|
||
| Hoboken, New Jersey : , : John Wiley & Sons, , 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Differentiation of chiral compounds using NMR spectroscopy / / by Thomas J. Wenzel
| Differentiation of chiral compounds using NMR spectroscopy / / by Thomas J. Wenzel |
| Autore | Wenzel Thomas J. |
| Edizione | [Second edition.] |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : John Wiley & Sons, , 2018 |
| Descrizione fisica | 1 online resource (1,233 pages) |
| Disciplina | 543.66 |
| Soggetto topico |
Chirality
Nuclear magnetic resonance spectroscopy Chemical tests and reagents |
| ISBN |
1-119-32477-7
1-119-32476-9 1-119-32478-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910819430503321 |
|
Wenzel Thomas J.
|
||
| Hoboken, New Jersey : , : John Wiley & Sons, , 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Essential NMR : for scientist and engineers / Bernhard Blümich
| Essential NMR : for scientist and engineers / Bernhard Blümich |
| Autore | Blümich, Bernhard |
| Pubbl/distr/stampa | Berlin : Springer, c2005 |
| Descrizione fisica | 243 p. : ill. ; 15 cm |
| Disciplina | 543.66 |
| Soggetto non controllato | Risonanza magnetica nucleare |
| ISBN | 3-540-23605-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-990008277170403321 |
|
Blümich, Bernhard
|
||
| Berlin : Springer, c2005 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Essential practical NMR for organic chemistry [Risorsa elettronica] / S. A. Richards and J. C. Hollerton
| Essential practical NMR for organic chemistry [Risorsa elettronica] / S. A. Richards and J. C. Hollerton |
| Autore | Richards, S. A. |
| Pubbl/distr/stampa | Chichester, West Sussex : John Wiley, 2011 |
| Disciplina | 543.66 |
| Altri autori (Persone) |
Hollerton, J. C. <1959- >> |
| Soggetto non controllato | Spettroscopia a risonanza magnetica nucleare |
| ISBN | 9780470976401 |
| Formato | Risorse elettroniche  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-990009792530403321 |
|
Richards, S. A.
|
||
| Chichester, West Sussex : John Wiley, 2011 | ||
| Risorse elettroniche | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
High-resolution NMR techniques in organic chemistry / Timothy D. W. Claridge
| High-resolution NMR techniques in organic chemistry / Timothy D. W. Claridge |
| Autore | Claridge, Timothy D. W. |
| Pubbl/distr/stampa | Amsterdam [etc.] : Pergamon, 1999 |
| Descrizione fisica | XIV, 382 p. : ill. ; 30 cm. |
| Disciplina |
538.362
543.66 |
| Collana | Tetrahedron organic chemistry series |
| Soggetto topico |
Risonanza magnetica nucleare
Chimica organica - Analisi spettroscopica |
| ISBN | 0-08-042799-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNIBAS-000007764 |
|
Claridge, Timothy D. W.
|
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| Amsterdam [etc.] : Pergamon, 1999 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. della Basilicata | ||
| ||
Introduction to NMR spectroscopy / R. J. Abraham, J. Fisher, P. Loftus
| Introduction to NMR spectroscopy / R. J. Abraham, J. Fisher, P. Loftus |
| Autore | Abraham, Raymond John |
| Pubbl/distr/stampa | Chichester ; New York : Wiley, c1988 |
| Descrizione fisica | xiii, 271 p. : ill. ; 24 cm |
| Disciplina | 543.66 |
| Altri autori (Persone) |
Fisher, J.author
Loftus, P. |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Organic Chemistry Nuclear Magnetic Resonance Spectrum Analysis |
| ISBN | 0471918946 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNISALENTO-991000818789707536 |
|
Abraham, Raymond John
|
||
| Chichester ; New York : Wiley, c1988 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
