LEADER 05269nam 2200673Ia 450 001 9910144382503321 005 20230721003956.0 010 $a1-282-34276-2 010 $a9786612342769 010 $a0-470-72180-4 010 $a0-470-72181-2 035 $a(CKB)1000000000579172 035 $a(EBL)406503 035 $a(OCoLC)476225901 035 $a(SSID)ssj0000204038 035 $a(PQKBManifestationID)11168556 035 $a(PQKBTitleCode)TC0000204038 035 $a(PQKBWorkID)10175659 035 $a(PQKB)10197837 035 $a(MiAaPQ)EBC406503 035 $a(Au-PeEL)EBL406503 035 $a(CaPaEBR)ebr10270652 035 $a(CaONFJC)MIL234276 035 $a(EXLCZ)991000000000579172 100 $a20080616d2008 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aModelling 1H NMR spectra of organic compounds$b[electronic resource] $etheory, applications and NMR prediction software /$fRaymond J. Abraham, Mehdi Mobli 210 $aChichester, U.K. $cWiley$d2008 215 $a1 online resource (398 p.) 300 $aDescription based upon print version of record. 311 $a0-470-72301-7 320 $aIncludes bibliographical references and index. 327 $aModelling 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 ?-Electron Effects; 1.5.4 Hydrogen Bonding Shifts 327 $a1.6 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) 327 $a2.3.2 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 327 $a3.5.4 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 327 $a4.4.4 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, ?-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 ?-Electron Shifts; 5.3 Summary; References; 6 Modelling 1H Chemical Shifts, Monovalent Substituents; 6.1 Introduction 327 $a6.2 Fluorine Substituent Chemical Shifts 330 $aProvides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectraDiscusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR prediction software availableAllows students of organic chemistry to solve problems on 1H NMR with access to over 500 assigned spectra 606 $aProton magnetic resonance spectroscopy 606 $aOrganic compounds$xSpectra 606 $aOrganic compounds$xStructure 615 0$aProton magnetic resonance spectroscopy. 615 0$aOrganic compounds$xSpectra. 615 0$aOrganic compounds$xStructure. 676 $a543/.66 700 $aAbraham$b R. J$g(Raymond John),$f1933-$045946 701 $aMobli$b Mehdi$0907638 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910144382503321 996 $aModelling 1H NMR spectra of organic compounds$92030394 997 $aUNINA