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Modelling 1H NMR spectra of organic compounds [[electronic resource] ] : theory, applications and NMR prediction software / / Raymond J. Abraham, Mehdi Mobli
| Modelling 1H NMR spectra of organic compounds [[electronic resource] ] : theory, applications and NMR prediction software / / Raymond J. Abraham, Mehdi Mobli |
| Autore | Abraham R. J (Raymond John), <1933-> |
| Pubbl/distr/stampa | Chichester, U.K., : Wiley, 2008 |
| Descrizione fisica | 1 online resource (398 p.) |
| Disciplina | 543/.66 |
| Altri autori (Persone) | MobliMehdi |
| Soggetto topico |
Proton magnetic resonance spectroscopy
Organic compounds - Spectra Organic compounds - Structure |
| ISBN |
1-282-34276-2
9786612342769 0-470-72180-4 0-470-72181-2 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Modelling 1H NMR Spectra of Organic Compounds; Contents; Preface; 1 Introduction to 1H NMRChemical Shifts; 1.1 Historical Background; 1.2 Basic Theory of NMR; 1.3 The 1H Chemical Shift; 1.3.1 Nuclear Shielding and Reference Compounds; 1.4 1H Substituent Chemical Shift (SCS); 1.4.1 Two-bond (H.C.X) Effects; 1.4.2 Three-bond (H.C.C.X) Effects; 1.4.3 1H SCSs in Olefins and Aromatics; 1.5 Long-range Effects on 1H Chemical Shifts; 1.5.1 Steric (van der Waals) Effects; 1.5.2 Electric Field Effects; 1.5.3 π-Electron Effects; 1.5.4 Hydrogen Bonding Shifts
1.6 Tables of 1H Chemical Shifts of Common Unsaturated and Saturated Cyclic SystemsReferences; 2 Interpretation of 1H NMR Coupling Patterns; 2.1 Fine Structure due to HH Coupling; 2.2 The Analysis of NMR Spectra; 2.2.1 Nomenclature of the Spin System, Chemical and Magnetic Equivalence; 2.2.2 Two Interacting Nuclei, the AB Spectrum; 2.2.3 Three Interacting Nuclei, the ABX Spectrum; 2.2.4 Four Interacting Nuclei; 2.2.5 Iterative Computer Analysis; 2.2.6 Automatic Iteration of Complex Spectra; 2.3 The Mechanism of Spin-Spin Coupling; 2.3.1 Geminal HH Couplings (2JHH) 2.3.2 Vicinal HH Couplings (3JHH)2.3.3 Ab initio Calculated Couplings; 2.3.4 Long-range HH Couplings; 2.4 HF Couplings; 2.4.1 Geminal HF Couplings (2JHF); 2.4.2 Vicinal HF Couplings; 2.4.3 Long-range HF Couplings; References; 3 Chemical Shift Calculations and Molecular Structure; 3.1 Introduction; 3.2 Quantum Mechanical Calculations of 1H Chemical Shifts; 3.3 The Database Approach; 3.4 Semi-empirical Calculations; 3.5 Theory of the CHARGE Program; 3.5.1 Through Bond Effects; 3.5.2 1H Chemical Shifts of Substituted Methanes and Ethanes; 3.5.3 Through Space Effects 3.5.4 Hydrogen Bonding Shifts3.5.5 Aromatic Compounds; References; 4 Modelling 1H Chemical Shifts, Hydrocarbons; 4.1 Introduction; 4.2 Alkane Chemical Shifts; 4.2.1 H..H and C..H Steric Interactions; 4.2.2 The Methyl Effect; 4.2.3 CC Bond Anisotropy; 4.2.4 Observed versus Calculated Shifts; 4.3 Alkene Chemical Shifts; 4.3.1 Introduction; 4.3.2 CC Bond Anisotropy and Shielding; 4.3.3 Observed versus Calculated Shifts; 4.4 Alkyne Chemical Shifts; 4.4.1 Introduction; 4.4.2 CC Bond Anisotropy and Shielding; 4.4.3 Observed versus Calculated Shifts 4.4.4 Acetylene SCSs4.4.5 Contributions to the Acetylene SCSs; 4.4.6 Naphthyl and Phenanthryl Acetylenes; 4.5 Summary; References; 5 Modelling 1H Chemical Shifts, Aromatics; 5.1 Aromatic Hydrocarbons; 5.1.1 Introduction; 5.1.2 Ring Currents, π-Electron Densities and Steric Effects; 5.1.3 Observed versus Calculated Shifts; 5.2 Heteroaromatics; 5.2.1 Introduction; 5.2.2 Theory and Application to Heteroaromatics; 5.2.3 Observed versus Calculated Shifts; 5.2.4 Ring Currents and π-Electron Shifts; 5.3 Summary; References; 6 Modelling 1H Chemical Shifts, Monovalent Substituents; 6.1 Introduction 6.2 Fluorine Substituent Chemical Shifts |
| Record Nr. | UNINA-9910144382503321 |
Abraham R. J (Raymond John), <1933->
|
||
| Chichester, U.K., : Wiley, 2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Modelling 1H NMR spectra of organic compounds : theory, applications and NMR prediction software / / Raymond J. Abraham, Mehdi Mobli
| Modelling 1H NMR spectra of organic compounds : theory, applications and NMR prediction software / / Raymond J. Abraham, Mehdi Mobli |
| Autore | Abraham R. J (Raymond John), <1933-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Chichester, U.K., : Wiley, 2008 |
| Descrizione fisica | 1 online resource (398 p.) |
| Disciplina | 543/.66 |
| Altri autori (Persone) | MobliMehdi |
| Soggetto topico |
Proton magnetic resonance spectroscopy
Organic compounds - Spectra Organic compounds - Structure |
| ISBN |
1-282-34276-2
9786612342769 0-470-72180-4 0-470-72181-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Modelling 1H NMR Spectra of Organic Compounds; Contents; Preface; 1 Introduction to 1H NMRChemical Shifts; 1.1 Historical Background; 1.2 Basic Theory of NMR; 1.3 The 1H Chemical Shift; 1.3.1 Nuclear Shielding and Reference Compounds; 1.4 1H Substituent Chemical Shift (SCS); 1.4.1 Two-bond (H.C.X) Effects; 1.4.2 Three-bond (H.C.C.X) Effects; 1.4.3 1H SCSs in Olefins and Aromatics; 1.5 Long-range Effects on 1H Chemical Shifts; 1.5.1 Steric (van der Waals) Effects; 1.5.2 Electric Field Effects; 1.5.3 π-Electron Effects; 1.5.4 Hydrogen Bonding Shifts
1.6 Tables of 1H Chemical Shifts of Common Unsaturated and Saturated Cyclic SystemsReferences; 2 Interpretation of 1H NMR Coupling Patterns; 2.1 Fine Structure due to HH Coupling; 2.2 The Analysis of NMR Spectra; 2.2.1 Nomenclature of the Spin System, Chemical and Magnetic Equivalence; 2.2.2 Two Interacting Nuclei, the AB Spectrum; 2.2.3 Three Interacting Nuclei, the ABX Spectrum; 2.2.4 Four Interacting Nuclei; 2.2.5 Iterative Computer Analysis; 2.2.6 Automatic Iteration of Complex Spectra; 2.3 The Mechanism of Spin-Spin Coupling; 2.3.1 Geminal HH Couplings (2JHH) 2.3.2 Vicinal HH Couplings (3JHH)2.3.3 Ab initio Calculated Couplings; 2.3.4 Long-range HH Couplings; 2.4 HF Couplings; 2.4.1 Geminal HF Couplings (2JHF); 2.4.2 Vicinal HF Couplings; 2.4.3 Long-range HF Couplings; References; 3 Chemical Shift Calculations and Molecular Structure; 3.1 Introduction; 3.2 Quantum Mechanical Calculations of 1H Chemical Shifts; 3.3 The Database Approach; 3.4 Semi-empirical Calculations; 3.5 Theory of the CHARGE Program; 3.5.1 Through Bond Effects; 3.5.2 1H Chemical Shifts of Substituted Methanes and Ethanes; 3.5.3 Through Space Effects 3.5.4 Hydrogen Bonding Shifts3.5.5 Aromatic Compounds; References; 4 Modelling 1H Chemical Shifts, Hydrocarbons; 4.1 Introduction; 4.2 Alkane Chemical Shifts; 4.2.1 H..H and C..H Steric Interactions; 4.2.2 The Methyl Effect; 4.2.3 CC Bond Anisotropy; 4.2.4 Observed versus Calculated Shifts; 4.3 Alkene Chemical Shifts; 4.3.1 Introduction; 4.3.2 CC Bond Anisotropy and Shielding; 4.3.3 Observed versus Calculated Shifts; 4.4 Alkyne Chemical Shifts; 4.4.1 Introduction; 4.4.2 CC Bond Anisotropy and Shielding; 4.4.3 Observed versus Calculated Shifts 4.4.4 Acetylene SCSs4.4.5 Contributions to the Acetylene SCSs; 4.4.6 Naphthyl and Phenanthryl Acetylenes; 4.5 Summary; References; 5 Modelling 1H Chemical Shifts, Aromatics; 5.1 Aromatic Hydrocarbons; 5.1.1 Introduction; 5.1.2 Ring Currents, π-Electron Densities and Steric Effects; 5.1.3 Observed versus Calculated Shifts; 5.2 Heteroaromatics; 5.2.1 Introduction; 5.2.2 Theory and Application to Heteroaromatics; 5.2.3 Observed versus Calculated Shifts; 5.2.4 Ring Currents and π-Electron Shifts; 5.3 Summary; References; 6 Modelling 1H Chemical Shifts, Monovalent Substituents; 6.1 Introduction 6.2 Fluorine Substituent Chemical Shifts |
| Record Nr. | UNINA-9910821338203321 |
|
Abraham R. J (Raymond John), <1933->
|
||
| Chichester, U.K., : Wiley, 2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Structure elucidation by NMR in organic chemistry : a practical guide / Eberhard Breitmaier ; translated by Julia Wade
| Structure elucidation by NMR in organic chemistry : a practical guide / Eberhard Breitmaier ; translated by Julia Wade |
| Autore | Breitmaier, E. |
| Pubbl/distr/stampa | Chichester ; New York : Wiley, c1993 |
| Descrizione fisica | xii, 265 p. : ill. ; 25 cm |
| Disciplina | 547.3 |
| Soggetto topico |
Organic compounds - Structure
Nuclear magnetic resonance spectroscopy |
| ISBN | 0471933813 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Titolo uniforme | |
| Record Nr. | UNISALENTO-991003061109707536 |
|
Breitmaier, E.
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||
| Chichester ; New York : Wiley, c1993 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
| ||
Structure elucidation by NMR in organic chemistry : a practical guide
| Structure elucidation by NMR in organic chemistry : a practical guide |
| Autore | Breitmaier E |
| Edizione | [3rd ed.] |
| Pubbl/distr/stampa | [Place of publication not identified], : Wiley, 2002 |
| Descrizione fisica | 1 online resource (267 pages) |
| Disciplina | 547/.30877 |
| Soggetto topico |
Organic compounds - Structure
Nuclear magnetic resonance spectroscopy Chemistry Physical Sciences & Mathematics Physical & Theoretical Chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-55563-7
0-470-85294-1 9786610555635 0-470-85306-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910145753503321 |
|
Breitmaier E
|
||
| [Place of publication not identified], : Wiley, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Structure elucidation by NMR in organic chemistry : a practical guide
| Structure elucidation by NMR in organic chemistry : a practical guide |
| Autore | Breitmaier E |
| Edizione | [3rd ed.] |
| Pubbl/distr/stampa | [Place of publication not identified], : Wiley, 2002 |
| Descrizione fisica | 1 online resource (267 pages) |
| Disciplina | 547/.30877 |
| Soggetto topico |
Organic compounds - Structure
Nuclear magnetic resonance spectroscopy Chemistry Physical Sciences & Mathematics Physical & Theoretical Chemistry |
| ISBN |
1-280-55563-7
0-470-85294-1 9786610555635 0-470-85306-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910830686403321 |
|
Breitmaier E
|
||
| [Place of publication not identified], : Wiley, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Structure elucidation by NMR in organic chemistry : a practical guide
| Structure elucidation by NMR in organic chemistry : a practical guide |
| Autore | Breitmaier E |
| Edizione | [3rd ed.] |
| Pubbl/distr/stampa | [Place of publication not identified], : Wiley, 2002 |
| Descrizione fisica | 1 online resource (267 pages) |
| Disciplina | 547/.30877 |
| Soggetto topico |
Organic compounds - Structure
Nuclear magnetic resonance spectroscopy Chemistry Physical Sciences & Mathematics Physical & Theoretical Chemistry |
| ISBN |
1-280-55563-7
0-470-85294-1 9786610555635 0-470-85306-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910877493403321 |
|
Breitmaier E
|
||
| [Place of publication not identified], : Wiley, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Structure elucidation in organic chemistry : the search for the right tools / / edited by María-Magdalena Cid and Jorge Bravo
| Structure elucidation in organic chemistry : the search for the right tools / / edited by María-Magdalena Cid and Jorge Bravo |
| Pubbl/distr/stampa | Weinheim, Germany : , : Wiley-VCH, , 2015 |
| Descrizione fisica | 1 online resource (1216 p.) |
| Disciplina | 547.12 |
| Soggetto topico |
Organic compounds - Structure
Nuclear magnetic resonance spectroscopy |
| ISBN |
3-527-66463-7
3-527-66461-0 3-527-66464-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Related Titles; Title Page; Copyright; Preface; List of Contributors; Chapter 1: Interaction of Radiation with Matter; 1.1 Introduction; 1.2 Spectroscopy: A Definition; 1.3 Electromagnetic Radiation; 1.4 Electromagnetic Spectrum; 1.5 Interaction of Radiation with Matter; 1.6 Magnetic Spectroscopies; 1.7 Pulse Techniques in NMR Spectroscopy; 1.8 Line Widths; 1.9 Selection Rules; 1.10 Summary of Spectroscopic Techniques; References; Chapter 2: Computational Spectroscopy Tools for Molecular Structure Analysis; 2.1 Introduction; 2.2 Potential Energy Surface and Molecular Structure
2.3 Computational Aspects for Spectroscopic Techniques2.4 Application and Case Studies; Acknowledgments; References; Chapter 3: Absolute Configuration and Conformational Analysis of Chiral Compounds via Experimental and Theoretical Prediction of Chiroptical Properties: ORD, ECD, and VCD; 3.1 Introduction; 3.2 Chirality; 3.3 What is a Chiroptical Method?; 3.4 Quantum Mechanical (Ab Initio) Methods for Predicting Chiroptical Properties; 3.5 Electronic Circular Dichroism (ECD); 3.6 Vibrational Circular Dichroism (VCD); 3.7 Optical Rotatory Dispersion (ORD) 3.8 When More than One Method is Needed3.9 Concluding Remarks; References; Chapter 4: Mass Spectrometry Strategies in the Assignment of Molecular Structure: Breaking Chemical Bonds before Bringing the Pieces of the Puzzle Together; 4.1 Introduction; 4.2 Instrumentation and Technology; 4.3 Breaking Chemical Bonds - Fragmentation Reactions; 4.4 Confirmation of Identity; 4.5 Putting the Puzzle Together - Structure Elucidation of Unknowns; 4.6 Conclusions and Perspectives; Abbreviations; References; Chapter 5: Basic Principles of IR/Raman: Applications in Small Molecules Structural Elucidation 5.1 Introduction5.2 Characteristic Vibrational Modes: Diatomics and Chemical Bonds; 5.3 Fundamental Vibrational Modes and Molecular Structure; 5.4 Selection Rules and Finding the Number of Normal Modes in Each Symmetry Species; 5.5 The Vibrational Assignment of Raman and Infrared Spectra; 5.6 Conclusions; References; Chapter 6: Solid-State NMR Applications in the Structural Elucidation of Small Molecules; 6.1 Introduction; 6.2 Line-Narrowing and Sensitivity Enhancement Methods in ssNMR Spectroscopy; 6.3 Probing Dynamics in Solids; 6.4 Application of ssNMR Spectroscopy to Small Molecules 6.5 NMR of Molecules on Surfaces (DNP)6.6 NMR Crystallography; Acronyms; References; Chapter 7: Simplified NMR Procedures for the Assignment of the Absolute Configuration; 7.1 Introduction; 7.2 Single Derivatization Methods for Mono- and Polyfunctional Compounds; 7.3 Resin-Bound Chiral Derivatizing Agents (Mix and Shake Method); 7.4 Non-resin in Tube Assignment (BPG and BINOL Borates); 7.5 Tandem HPLC-NMR: Simultaneous Enantioresolution and Configurational Assignment; 7.6 Assignment Based on the Chemical Shifts from the Auxiliaries; 7.7 Scope and Conclusions; References Chapter 8: Structural Elucidation of Small Organic Molecules Assistedby NMR in Aligned Media |
| Record Nr. | UNINA-9910132294703321 |
| Weinheim, Germany : , : Wiley-VCH, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Structure elucidation in organic chemistry : the search for the right tools / / edited by María-Magdalena Cid and Jorge Bravo
| Structure elucidation in organic chemistry : the search for the right tools / / edited by María-Magdalena Cid and Jorge Bravo |
| Pubbl/distr/stampa | Weinheim, Germany : , : Wiley-VCH, , 2015 |
| Descrizione fisica | 1 online resource (1216 p.) |
| Disciplina | 547.12 |
| Soggetto topico |
Organic compounds - Structure
Nuclear magnetic resonance spectroscopy |
| ISBN |
3-527-66463-7
3-527-66461-0 3-527-66464-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover; Related Titles; Title Page; Copyright; Preface; List of Contributors; Chapter 1: Interaction of Radiation with Matter; 1.1 Introduction; 1.2 Spectroscopy: A Definition; 1.3 Electromagnetic Radiation; 1.4 Electromagnetic Spectrum; 1.5 Interaction of Radiation with Matter; 1.6 Magnetic Spectroscopies; 1.7 Pulse Techniques in NMR Spectroscopy; 1.8 Line Widths; 1.9 Selection Rules; 1.10 Summary of Spectroscopic Techniques; References; Chapter 2: Computational Spectroscopy Tools for Molecular Structure Analysis; 2.1 Introduction; 2.2 Potential Energy Surface and Molecular Structure
2.3 Computational Aspects for Spectroscopic Techniques2.4 Application and Case Studies; Acknowledgments; References; Chapter 3: Absolute Configuration and Conformational Analysis of Chiral Compounds via Experimental and Theoretical Prediction of Chiroptical Properties: ORD, ECD, and VCD; 3.1 Introduction; 3.2 Chirality; 3.3 What is a Chiroptical Method?; 3.4 Quantum Mechanical (Ab Initio) Methods for Predicting Chiroptical Properties; 3.5 Electronic Circular Dichroism (ECD); 3.6 Vibrational Circular Dichroism (VCD); 3.7 Optical Rotatory Dispersion (ORD) 3.8 When More than One Method is Needed3.9 Concluding Remarks; References; Chapter 4: Mass Spectrometry Strategies in the Assignment of Molecular Structure: Breaking Chemical Bonds before Bringing the Pieces of the Puzzle Together; 4.1 Introduction; 4.2 Instrumentation and Technology; 4.3 Breaking Chemical Bonds - Fragmentation Reactions; 4.4 Confirmation of Identity; 4.5 Putting the Puzzle Together - Structure Elucidation of Unknowns; 4.6 Conclusions and Perspectives; Abbreviations; References; Chapter 5: Basic Principles of IR/Raman: Applications in Small Molecules Structural Elucidation 5.1 Introduction5.2 Characteristic Vibrational Modes: Diatomics and Chemical Bonds; 5.3 Fundamental Vibrational Modes and Molecular Structure; 5.4 Selection Rules and Finding the Number of Normal Modes in Each Symmetry Species; 5.5 The Vibrational Assignment of Raman and Infrared Spectra; 5.6 Conclusions; References; Chapter 6: Solid-State NMR Applications in the Structural Elucidation of Small Molecules; 6.1 Introduction; 6.2 Line-Narrowing and Sensitivity Enhancement Methods in ssNMR Spectroscopy; 6.3 Probing Dynamics in Solids; 6.4 Application of ssNMR Spectroscopy to Small Molecules 6.5 NMR of Molecules on Surfaces (DNP)6.6 NMR Crystallography; Acronyms; References; Chapter 7: Simplified NMR Procedures for the Assignment of the Absolute Configuration; 7.1 Introduction; 7.2 Single Derivatization Methods for Mono- and Polyfunctional Compounds; 7.3 Resin-Bound Chiral Derivatizing Agents (Mix and Shake Method); 7.4 Non-resin in Tube Assignment (BPG and BINOL Borates); 7.5 Tandem HPLC-NMR: Simultaneous Enantioresolution and Configurational Assignment; 7.6 Assignment Based on the Chemical Shifts from the Auxiliaries; 7.7 Scope and Conclusions; References Chapter 8: Structural Elucidation of Small Organic Molecules Assistedby NMR in Aligned Media |
| Record Nr. | UNINA-9910819924703321 |
| Weinheim, Germany : , : Wiley-VCH, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
