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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
Opac: Controlla la disponibilità qui
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
Opac: Controlla la disponibilità qui