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The assignment of the absolute configuration by NMR using chiral derivatizing agents : a practical guide / / J.M. Seco, Emilio Quiñoá, and R. Riguera
| The assignment of the absolute configuration by NMR using chiral derivatizing agents : a practical guide / / J.M. Seco, Emilio Quiñoá, and R. Riguera |
| Autore | Seco J. M (José Manuel) |
| Pubbl/distr/stampa | New York, New York : , : Oxford University Press, , 2015 |
| Descrizione fisica | 1 online resource (265 p.) |
| Disciplina | 543/.66 |
| Collana | Oxford scholarship online |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Spectrum analysis |
| Soggetto genere / forma | Electronic books. |
| ISBN | 0-19-756337-6 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
""Cover""; ""The Assignment of the Absolute Configuration by NMR Using Chiral Derivatizing Agents""; ""Copyright""; ""Contents""; ""Preface""; ""Introduction""; ""1 The Theoretical Basis for Assignment by NMR""; ""1.1. Distinguishing Enantiomers by NMR: The Use of CDAs""; ""1.2. Structural Characteristics of the Auxiliaries and the Substrates""; ""1.3. Importance of the Conformation""; ""1.4. Importance of the Aromatic Shielding Effect""; ""1.5. Use of 13C NMR for Assignment""; ""1.6. Simplified Approaches to Assignment by NMR""
""2.1. Instrumentation, Concentration, Solvent, and Temperature of the NMR Experiment""""2.2. Source and Preparation of the CDAs""; ""2.3. Preparation of the CDA Esters, Thioesters, and Amides""; ""2.3.1. Derivatization of Alcohols, Thiols, and Cyanohydrins Using the CDA Acid""; ""2.3.2. Derivatization of Amines Using the CDA Acid""; ""2.3.3. Preparation of the CDA Acid Chlorides""; ""2.3.4. Derivatization of Alcohols, Thiols, and Cyanohydrins Using the CDA Acid Chloride""; ""2.4. Resin-Bound CDA Derivatives (Mix-and-Shake Method)""; ""2.4.1. Preparation of Resin-Bound CDA Derivatives"" ""2.4.2. Preparation of Acid Chloride Resins""""2.4.3. Preparation of CDA-Resins""; ""2.4.4. Determination of the Loading of the CDA-Resins""; ""2.4.5. In-Tube Derivatization of Amines""; ""2.4.6. In-Tube Derivatization of Primary and Secondary Alcohols, Cyanohydrins, and Secondary Thiols""; ""2.4.7. In-Tube Derivatization of Amino Alcohols""; ""2.4.8. In-Tube Derivatization of Diols and Triols""; ""2.4.9. In-Tube Derivatization for Single-Derivatization Procedures""; ""3 Assignment of the Absolute Configuration of Monofunctional Compounds by Double Derivatization"" |
| Record Nr. | UNINA-9910460431803321 |
Seco J. M (José Manuel)
|
||
| New York, New York : , : Oxford University Press, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The assignment of the absolute configuration by NMR using chiral derivatizing agents : a practical guide / / J.M. Seco, Emilio Quiñoá, and R. Riguera
| The assignment of the absolute configuration by NMR using chiral derivatizing agents : a practical guide / / J.M. Seco, Emilio Quiñoá, and R. Riguera |
| Autore | Seco J. M (José Manuel) |
| Pubbl/distr/stampa | New York, New York : , : Oxford University Press, , 2015 |
| Descrizione fisica | 1 online resource (265 p.) |
| Disciplina | 543/.66 |
| Collana | Oxford scholarship online |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Spectrum analysis |
| ISBN |
0-19-046388-0
0-19-756337-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
""Cover""; ""The Assignment of the Absolute Configuration by NMR Using Chiral Derivatizing Agents""; ""Copyright""; ""Contents""; ""Preface""; ""Introduction""; ""1 The Theoretical Basis for Assignment by NMR""; ""1.1. Distinguishing Enantiomers by NMR: The Use of CDAs""; ""1.2. Structural Characteristics of the Auxiliaries and the Substrates""; ""1.3. Importance of the Conformation""; ""1.4. Importance of the Aromatic Shielding Effect""; ""1.5. Use of 13C NMR for Assignment""; ""1.6. Simplified Approaches to Assignment by NMR""
""2.1. Instrumentation, Concentration, Solvent, and Temperature of the NMR Experiment""""2.2. Source and Preparation of the CDAs""; ""2.3. Preparation of the CDA Esters, Thioesters, and Amides""; ""2.3.1. Derivatization of Alcohols, Thiols, and Cyanohydrins Using the CDA Acid""; ""2.3.2. Derivatization of Amines Using the CDA Acid""; ""2.3.3. Preparation of the CDA Acid Chlorides""; ""2.3.4. Derivatization of Alcohols, Thiols, and Cyanohydrins Using the CDA Acid Chloride""; ""2.4. Resin-Bound CDA Derivatives (Mix-and-Shake Method)""; ""2.4.1. Preparation of Resin-Bound CDA Derivatives"" ""2.4.2. Preparation of Acid Chloride Resins""""2.4.3. Preparation of CDA-Resins""; ""2.4.4. Determination of the Loading of the CDA-Resins""; ""2.4.5. In-Tube Derivatization of Amines""; ""2.4.6. In-Tube Derivatization of Primary and Secondary Alcohols, Cyanohydrins, and Secondary Thiols""; ""2.4.7. In-Tube Derivatization of Amino Alcohols""; ""2.4.8. In-Tube Derivatization of Diols and Triols""; ""2.4.9. In-Tube Derivatization for Single-Derivatization Procedures""; ""3 Assignment of the Absolute Configuration of Monofunctional Compounds by Double Derivatization"" |
| Record Nr. | UNINA-9910797138003321 |
|
Seco J. M (José Manuel)
|
||
| New York, New York : , : Oxford University Press, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The assignment of the absolute configuration by NMR using chiral derivatizing agents : a practical guide / / J.M. Seco, Emilio Quiñoá, and R. Riguera
| The assignment of the absolute configuration by NMR using chiral derivatizing agents : a practical guide / / J.M. Seco, Emilio Quiñoá, and R. Riguera |
| Autore | Seco J. M (José Manuel) |
| Pubbl/distr/stampa | New York, New York : , : Oxford University Press, , 2015 |
| Descrizione fisica | 1 online resource (265 p.) |
| Disciplina | 543/.66 |
| Collana | Oxford scholarship online |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Spectrum analysis |
| ISBN |
0-19-046388-0
0-19-756337-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
""Cover""; ""The Assignment of the Absolute Configuration by NMR Using Chiral Derivatizing Agents""; ""Copyright""; ""Contents""; ""Preface""; ""Introduction""; ""1 The Theoretical Basis for Assignment by NMR""; ""1.1. Distinguishing Enantiomers by NMR: The Use of CDAs""; ""1.2. Structural Characteristics of the Auxiliaries and the Substrates""; ""1.3. Importance of the Conformation""; ""1.4. Importance of the Aromatic Shielding Effect""; ""1.5. Use of 13C NMR for Assignment""; ""1.6. Simplified Approaches to Assignment by NMR""
""2.1. Instrumentation, Concentration, Solvent, and Temperature of the NMR Experiment""""2.2. Source and Preparation of the CDAs""; ""2.3. Preparation of the CDA Esters, Thioesters, and Amides""; ""2.3.1. Derivatization of Alcohols, Thiols, and Cyanohydrins Using the CDA Acid""; ""2.3.2. Derivatization of Amines Using the CDA Acid""; ""2.3.3. Preparation of the CDA Acid Chlorides""; ""2.3.4. Derivatization of Alcohols, Thiols, and Cyanohydrins Using the CDA Acid Chloride""; ""2.4. Resin-Bound CDA Derivatives (Mix-and-Shake Method)""; ""2.4.1. Preparation of Resin-Bound CDA Derivatives"" ""2.4.2. Preparation of Acid Chloride Resins""""2.4.3. Preparation of CDA-Resins""; ""2.4.4. Determination of the Loading of the CDA-Resins""; ""2.4.5. In-Tube Derivatization of Amines""; ""2.4.6. In-Tube Derivatization of Primary and Secondary Alcohols, Cyanohydrins, and Secondary Thiols""; ""2.4.7. In-Tube Derivatization of Amino Alcohols""; ""2.4.8. In-Tube Derivatization of Diols and Triols""; ""2.4.9. In-Tube Derivatization for Single-Derivatization Procedures""; ""3 Assignment of the Absolute Configuration of Monofunctional Compounds by Double Derivatization"" |
| Record Nr. | UNINA-9910818578103321 |
|
Seco J. M (José Manuel)
|
||
| New York, New York : , : Oxford University Press, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
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 |
| Soggetto genere / forma | Electronic books. |
| 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-9910146236303321 |
| Weinheim, : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
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 Buhl, Vladimir G. Malkin
| Calculation of NMR and EPR parameters : theory and applications / / [edited by] Martin Kaupp, Michael Buhl, Vladimir G. Malkin |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2004 |
| Descrizione fisica | 1 online resource (623 p.) |
| Disciplina | 543/.66 |
| Altri autori (Persone) |
KauppMartin
BuhlMichael MalkinVladimir G |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy
Electron paramagnetic resonance spectroscopy Quantum chemistry |
| ISBN |
9786610520114
9781280520112 1280520116 9783527604968 3527604960 9783527601677 3527601678 |
| 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-9911019750403321 |
| Weinheim, : Wiley-VCH, c2004 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Essential practical NMR for organic chemistry / / S.A. Richards, J.C. Hollerton
| Essential practical NMR for organic chemistry / / S.A. Richards, J.C. Hollerton |
| Autore | Richards S. A |
| Edizione | [Second edition.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley, 2023 |
| Descrizione fisica | 1 online resource (216 p.) |
| Disciplina | 543/.66 |
| Altri autori (Persone) | HollertonJ. C <1959-> (John C.) |
| Soggetto topico |
Proton magnetic resonance spectroscopy
Nuclear magnetic resonance spectroscopy |
| ISBN |
9781119844808
9780470977224 0470977221 9781282884069 1282884069 9780470976401 0470976403 9780470976395 047097639X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Getting started -- Preparing the sample -- Spectrum acquisition -- Processing -- Interpreting your spectrum -- Delving deeper -- Further elucidation techniques : part 1 -- Further elucidation techniques : part 2 -- Carbon-13 NMR spectroscopy -- Some of the other tools -- Some of the other nuclei -- Quantification -- Safety -- Software -- Problems -- Glossary. |
| Record Nr. | UNINA-9910140913303321 |
|
Richards S. A
|
||
| Hoboken, N.J., : Wiley, 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
LC-NMR and other hyphenated NMR techniques [[electronic resource] ] : overview and applications / / Maria Victoria Silva Elipe
| LC-NMR and other hyphenated NMR techniques [[electronic resource] ] : overview and applications / / Maria Victoria Silva Elipe |
| Autore | Silva Elipe Maria V. <1963-> |
| Pubbl/distr/stampa | Hoboken, NJ : , : Wiley, , c2012 |
| Descrizione fisica | 1 online resource (240 p.) |
| Disciplina | 543/.66 |
| Collana | THEi Wiley ebooks |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy - Industrial applications
Organic compounds - Analysis Drug development |
| ISBN |
1-283-33226-4
9786613332264 1-118-13538-5 1-118-13539-3 1-118-13536-9 |
| Classificazione | SCI078000 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
LC-NMR and Other Hyphenated NMR Techniques: Overview and Applications; Contents; Preface; Abbreviations, Symbols, and Units; 1. Basic Concepts of NMR Spectroscopy; 1.1 Introduction; 1.2 Basic Knowledge Regarding the Physics of NMR Spectroscopy; 1.3 Basic Parameters for NMR Interpretation; 1.3.1 Chemical Shift; 1.3.2 Spin-Spin Coupling Constants; 1.3.3 Spin Systems; 1.3.4 Signal Intensities; 1.3.5 Bond Correlations; 1.3.6 Spatial Correlations; 1.3.7 Other Topics; 1.4 Conclusions; References; 2. Historical Development of NMR and LC-NMR; 2.1 Introduction; 2.2 Historical Development of NMR
2.3 Historical Development of LC-NMR2.4 Historical Development of Other Analytical Techniques Hyphenated with NMR; 2.5 Current Trends; References; 3. Basic Technical Aspects and Operation of LC-NMR and LC-MS-NMR; 3.1 Introduction; 3.2 Technical Considerations Regarding LC-NMR; 3.2.1 Solvent Compatibility; 3.2.2 Solvent Suppression; 3.2.3 NMR Flow Cell; 3.2.4 LC-NMR Sensitivity; 3.3 Technical Considerations Regarding LC-MS-NMR; 3.3.1 Deuterated Solvents; 3.4 Modes of Operation of LC-NMR; 3.4.1 On-Flow Mode; 3.4.2 Stop-Flow Mode; 3.4.3 Time-Sliced Mode; 3.4.4 Loop Collection Mode 3.5 Modes of Operation of LC-MS-NMR3.5.1 On-Flow Mode; 3.5.2 Stop-Flow Mode; 3.6 Other Modes of Operation; 3.7 Challenging Considerations; 3.7.1 Air Bubbles; 3.7.2 Carryover with and Without an Autosampler; 3.7.3 Sample Solubility and Precipitation; 3.7.4 Flow Cell and System Cleaning; 3.7.5 Flow Rate and Magnetic Susceptibility; 3.7.6 Quantitation; 3.8 Conclusions; References; 4. Applications of LC-NMR; 4.1 Introduction; 4.2 Applications of LC-NMR; 4.2.1 Natural Products; 4.2.2 Drug Metabolism; 4.2.3 Drug Discovery; 4.2.4 Impurity Characterization; 4.2.5 Degradation Products 4.2.6 Food Analysis4.2.7 Polymers; 4.2.8 Metabolomics and Metabonomics; 4.2.9 Isomers, Tautomers, and Chiral Compounds; 4.2.10 Others Areas; 4.3 Conclusions and Future Trends; References; 5. Applications of LC-MS-NMR; 5.1 Introduction; 5.2 Applications of LC-MS-NMR; 5.2.1 Natural Products; 5.2.2 Drug Metabolism; 5.2.3 Drug Discovery and Development; 5.2.4 Metabolomics and Metabonomics; 5.2.5 Others Areas; 5.3 Conclusions and Future Trends; References; 6. Hyphenation of NMR with Other Analytical Separation Techniques; 6.1 Introduction; 6.2 GC-NMR; 6.3 GPC-NMR; 6.4 SEC-NMR; 6.5 SFC-NMR 6.6 SFE-NMR6.7 CE-NMR; 6.8 CEC-NMR; 6.9 CZE-NMR; 6.10 cITP-NMR; 6.11 CapLC-NMR; 6.12 SPE-NMR; 6.13 SPE-MS-NMR; 6.14 Conclusions and Future Trends; References; 7. Special Topics and Applications Related to LC-NMR; 7.1 Introduction; 7.2 Off-Line Versus Online NMR for Structural Elucidation; 7.2.1 Cases Solved Off-Line; 7.2.2 Cases Solved Online; 7.3 Analysis of Chiral Molecules by NMR; 7.3.1 Classical Approach: Off-Line; 7.3.2 Nonclassical Approach: Online; 7.4 Monitoring Chemical Reactions In Situ; 7.4.1 Classical Approach: Off-Line; 7.4.2 Nonclassical Approach: Online 7.5 Analysis of Mixtures Off-Line, Online, and by Other NMR Methodologies |
| Record Nr. | UNINA-9910139558903321 |
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Silva Elipe Maria V. <1963->
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| Hoboken, NJ : , : Wiley, , c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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LC-NMR and other hyphenated NMR techniques : overview and applications / / Maria Victoria Silva Elipe
| LC-NMR and other hyphenated NMR techniques : overview and applications / / Maria Victoria Silva Elipe |
| Autore | Silva Elipe Maria V. <1963-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley, c2012 |
| Descrizione fisica | 1 online resource (240 p.) |
| Disciplina | 543/.66 |
| Collana | THEi Wiley ebooks |
| Soggetto topico |
Nuclear magnetic resonance spectroscopy - Industrial applications
Organic compounds - Analysis Drug development |
| ISBN |
1-283-33226-4
9786613332264 1-118-13538-5 1-118-13539-3 1-118-13536-9 |
| Classificazione | SCI078000 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
LC-NMR and Other Hyphenated NMR Techniques: Overview and Applications; Contents; Preface; Abbreviations, Symbols, and Units; 1. Basic Concepts of NMR Spectroscopy; 1.1 Introduction; 1.2 Basic Knowledge Regarding the Physics of NMR Spectroscopy; 1.3 Basic Parameters for NMR Interpretation; 1.3.1 Chemical Shift; 1.3.2 Spin-Spin Coupling Constants; 1.3.3 Spin Systems; 1.3.4 Signal Intensities; 1.3.5 Bond Correlations; 1.3.6 Spatial Correlations; 1.3.7 Other Topics; 1.4 Conclusions; References; 2. Historical Development of NMR and LC-NMR; 2.1 Introduction; 2.2 Historical Development of NMR
2.3 Historical Development of LC-NMR2.4 Historical Development of Other Analytical Techniques Hyphenated with NMR; 2.5 Current Trends; References; 3. Basic Technical Aspects and Operation of LC-NMR and LC-MS-NMR; 3.1 Introduction; 3.2 Technical Considerations Regarding LC-NMR; 3.2.1 Solvent Compatibility; 3.2.2 Solvent Suppression; 3.2.3 NMR Flow Cell; 3.2.4 LC-NMR Sensitivity; 3.3 Technical Considerations Regarding LC-MS-NMR; 3.3.1 Deuterated Solvents; 3.4 Modes of Operation of LC-NMR; 3.4.1 On-Flow Mode; 3.4.2 Stop-Flow Mode; 3.4.3 Time-Sliced Mode; 3.4.4 Loop Collection Mode 3.5 Modes of Operation of LC-MS-NMR3.5.1 On-Flow Mode; 3.5.2 Stop-Flow Mode; 3.6 Other Modes of Operation; 3.7 Challenging Considerations; 3.7.1 Air Bubbles; 3.7.2 Carryover with and Without an Autosampler; 3.7.3 Sample Solubility and Precipitation; 3.7.4 Flow Cell and System Cleaning; 3.7.5 Flow Rate and Magnetic Susceptibility; 3.7.6 Quantitation; 3.8 Conclusions; References; 4. Applications of LC-NMR; 4.1 Introduction; 4.2 Applications of LC-NMR; 4.2.1 Natural Products; 4.2.2 Drug Metabolism; 4.2.3 Drug Discovery; 4.2.4 Impurity Characterization; 4.2.5 Degradation Products 4.2.6 Food Analysis4.2.7 Polymers; 4.2.8 Metabolomics and Metabonomics; 4.2.9 Isomers, Tautomers, and Chiral Compounds; 4.2.10 Others Areas; 4.3 Conclusions and Future Trends; References; 5. Applications of LC-MS-NMR; 5.1 Introduction; 5.2 Applications of LC-MS-NMR; 5.2.1 Natural Products; 5.2.2 Drug Metabolism; 5.2.3 Drug Discovery and Development; 5.2.4 Metabolomics and Metabonomics; 5.2.5 Others Areas; 5.3 Conclusions and Future Trends; References; 6. Hyphenation of NMR with Other Analytical Separation Techniques; 6.1 Introduction; 6.2 GC-NMR; 6.3 GPC-NMR; 6.4 SEC-NMR; 6.5 SFC-NMR 6.6 SFE-NMR6.7 CE-NMR; 6.8 CEC-NMR; 6.9 CZE-NMR; 6.10 cITP-NMR; 6.11 CapLC-NMR; 6.12 SPE-NMR; 6.13 SPE-MS-NMR; 6.14 Conclusions and Future Trends; References; 7. Special Topics and Applications Related to LC-NMR; 7.1 Introduction; 7.2 Off-Line Versus Online NMR for Structural Elucidation; 7.2.1 Cases Solved Off-Line; 7.2.2 Cases Solved Online; 7.3 Analysis of Chiral Molecules by NMR; 7.3.1 Classical Approach: Off-Line; 7.3.2 Nonclassical Approach: Online; 7.4 Monitoring Chemical Reactions In Situ; 7.4.1 Classical Approach: Off-Line; 7.4.2 Nonclassical Approach: Online 7.5 Analysis of Mixtures Off-Line, Online, and by Other NMR Methodologies |
| Record Nr. | UNINA-9910829093403321 |
|
Silva Elipe Maria V. <1963->
|
||
| Hoboken, NJ, : Wiley, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
