{"product_id":"modelling-1h-nmr-spectra-of-organic-compounds-9780470723012","title":"Modelling 1H NMR Spectra of Organic Compounds","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003e\u003cul\u003e \u003cli\u003eProvides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectra\u003c\/li\u003e \u003cli\u003eDiscusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR prediction software available\u003c\/li\u003e \u003cli\u003eAllows students of organic chemistry to solve problems on \u003csup\u003e1\u003c\/sup\u003eH NMR with access to over 500 assigned spectra\u003c\/li\u003e \u003c\/ul\u003e\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003ePreface.  \u003cp\u003eChapter 1: Introduction to 1H NMR.\u003c\/p\u003e \u003cp\u003e1.1 Historical background.\u003c\/p\u003e \u003cp\u003e1.2 Basic Theory.\u003c\/p\u003e \u003cp\u003e1.3 The 1H chemical shift.\u003c\/p\u003e \u003cp\u003e1.3.1.Nuclear shielding, reference compounds,.\u003c\/p\u003e \u003cp\u003e1.4. 1H Substituent chemical shifts (SCS).\u003c\/p\u003e \u003cp\u003e1.4.1. Two-bond effects (H.C.X), Shoolery’s rules,.\u003c\/p\u003e \u003cp\u003e1.4.2. Three-bond effects (H.C.C.X).\u003c\/p\u003e \u003cp\u003e1.4.3.1H SCS in olefins and aromatics.\u003c\/p\u003e \u003cp\u003e1.5 Long range effects on 1H chemical shifts.\u003c\/p\u003e \u003cp\u003e1.5.1. Steric (Van-der-Waals) shifts.\u003c\/p\u003e \u003cp\u003e1.5.2. electric field and anisotropic shifts.\u003c\/p\u003e \u003cp\u003e1.5.3. ã electron effects, aromatic ring currents.\u003c\/p\u003e \u003cp\u003e1.5.4. Hydrogen bonding shifts.\u003c\/p\u003e \u003cp\u003e1.6.Tables of 1H Chemical Shifts of Common Cyclic Systems.\u003c\/p\u003e \u003cp\u003eChapter 2: Interpretation of 1H NMR coupling patterns.\u003c\/p\u003e \u003cp\u003e2.1 Fine Structure due to HH coupling.\u003c\/p\u003e \u003cp\u003e2.2 The Analysis of NMR Spectra.\u003c\/p\u003e \u003cp\u003e2.2.1. Nomenclature of the spin system, chemical and magnetic equivalence.\u003c\/p\u003e \u003cp\u003e2.2.2. Two interacting nuclei, the AB spectrum.\u003c\/p\u003e \u003cp\u003e2.2.3. Three interacting nuclei, the ABX spectrum.\u003c\/p\u003e \u003cp\u003e2.2.4. Four interacting nuclei, the ABRX spectrum, the AA?XX? spectrum.\u003c\/p\u003e \u003cp\u003e2.2.5. Iterative Computer Analysis, examples.\u003c\/p\u003e \u003cp\u003e2.3. The Mechanism of Spin-Spin Coupling.\u003c\/p\u003e \u003cp\u003e2.3.1. Geminal HH Couplings.\u003c\/p\u003e \u003cp\u003e2.3.2. Vicinal HH Couplings, CH:CH couplings, CH.CH couplings.\u003c\/p\u003e \u003cp\u003e2.3.3. Ab-initio calculations of couplings.\u003c\/p\u003e \u003cp\u003e2.3.4. Long-range HH Couplings.\u003c\/p\u003e \u003cp\u003e2.4. HF Couplings.\u003c\/p\u003e \u003cp\u003e2.4.1. Geminal HF Couplings.\u003c\/p\u003e \u003cp\u003e2.4.2. Vicinal HF Couplings, CH:CF couplings, CH.CF couplings.\u003c\/p\u003e \u003cp\u003e2.4.3. Long-range HF Couplings.\u003c\/p\u003e \u003cp\u003eChapter 3: Methods of Predicting 1H Chemical Shifts.\u003c\/p\u003e \u003cp\u003e3.1. Quantum mechanical calculations of 1H Chemical shifts.\u003c\/p\u003e \u003cp\u003e3.2. The Data Base Approach, the Hose code.\u003c\/p\u003e \u003cp\u003e3.3. Semi-empirical calculations,.\u003c\/p\u003e \u003cp\u003e3.4. Theory of the CHARGE program,.\u003c\/p\u003e \u003cp\u003e3.4.1 Through Bond Effects.\u003c\/p\u003e \u003cp\u003e3.4.2 1H Chemical Shifts in Substituted Methanes and Ethanes.\u003c\/p\u003e \u003cp\u003e3.4.3 Through Space Effects, steric, electric field, magnetic anisotropy.\u003c\/p\u003e \u003cp\u003e3.4.4Hydrogen Bonding Shifts, ab-initio calculations.\u003c\/p\u003e \u003cp\u003e3.4.5 Aromatic Compounds, ring currents, ã-electron densities.\u003c\/p\u003e \u003cp\u003eChapter 4: Modelling 1H Chemical Shifts, Alkanes,Alkenes and Alkynes.\u003c\/p\u003e \u003cp\u003e4.1. Alkanes.\u003c\/p\u003e \u003cp\u003e4.1.1 H..H and C..H steric effects.\u003c\/p\u003e \u003cp\u003e4.1.2 The methyl effect.\u003c\/p\u003e \u003cp\u003e4.1.3 C.C Bond Anisotropy.\u003c\/p\u003e \u003cp\u003e4.1.4 Observed vs Calculated Shifts.\u003c\/p\u003e \u003cp\u003ea) Acyclic alkanes.\u003c\/p\u003e \u003cp\u003eb) Cyclic Alkanes.\u003c\/p\u003e \u003cp\u003ec) Methyl Cycloalkanes.\u003c\/p\u003e \u003cp\u003ed) Androstane.\u003c\/p\u003e \u003cp\u003ee) Chemical Shift contributions in Cyclohexane.\u003c\/p\u003e \u003cp\u003e4.2 Alkenes.\u003c\/p\u003e \u003cp\u003e4.2.1.C=C Bond Anisotropy and Shielding.\u003c\/p\u003e \u003cp\u003e4.2.2 Observed vs Calculated Shifts.\u003c\/p\u003e \u003cp\u003ea) Acyclic alkenes.\u003c\/p\u003e \u003cp\u003eb) Monocyclic alkenes.\u003c\/p\u003e \u003cp\u003ec) Aromatic alkenes.\u003c\/p\u003e \u003cp\u003ed) Norbornenes and bicyclooctenes.\u003c\/p\u003e \u003cp\u003ee) Pinenes.\u003c\/p\u003e \u003cp\u003ef) Conclusions.\u003c\/p\u003e \u003cp\u003e4.3.Alkynes.\u003c\/p\u003e \u003cp\u003e4.3.1.CðC Bond Anisotropy and Shielding.\u003c\/p\u003e \u003cp\u003e4.3.2 Observed vs Calculated Shifts.\u003c\/p\u003e \u003cp\u003e4.3.3. Acetylene SCS.\u003c\/p\u003e \u003cp\u003e4.3.4. Contributions to Acetylene SCS.\u003c\/p\u003e \u003cp\u003e4.3.5. Napthyl and Phenanthryl acetylenes.\u003c\/p\u003e \u003cp\u003e4.4. Summary.\u003c\/p\u003e \u003cp\u003eChapter 5: MODELLING 1H CHEMICAL SHIFTS, Aromatics.\u003c\/p\u003e \u003cp\u003e5.1 Aromatic Hydrocarbons.\u003c\/p\u003e \u003cp\u003e5.1.1. Ring currents, ã-electron density, steric effects.\u003c\/p\u003e \u003cp\u003e5.1.2. Observed vs Calculated Shifts.\u003c\/p\u003e \u003cp\u003ea) Condensed aromatics.\u003c\/p\u003e \u003cp\u003eb) Cyclophanes.\u003c\/p\u003e \u003cp\u003ec)Substituted Benzenes.\u003c\/p\u003e \u003cp\u003e5.2. Heteroaromatics.\u003c\/p\u003e \u003cp\u003e5.2.1. Theory and Application to Heteroaromatics.\u003c\/p\u003e \u003cp\u003e5.2.2. Observed vs Calculated Shifts..\u003c\/p\u003e \u003cp\u003ea) Furans, thiophenes and pyrroles.\u003c\/p\u003e \u003cp\u003eb) Indoles,quinolines ans isoquinolines.\u003c\/p\u003e \u003cp\u003ec) Diazabenzenes and azoles.\u003c\/p\u003e \u003cp\u003e5.2.3. Ring current and ã-electron shifts.\u003c\/p\u003e \u003cp\u003e5.3. Summary.\u003c\/p\u003e \u003cp\u003eChapter 6: MODELLING 1H CHEMICAL SHIFTS, Mono valent Substituents.\u003c\/p\u003e \u003cp\u003e6.1. Flourocompounds.\u003c\/p\u003e \u003cp\u003e6.1.1. Electric field theory.\u003c\/p\u003e \u003cp\u003e6.1.2. Fluoroalkanes.\u003c\/p\u003e \u003cp\u003e6.1.3. Fluoroalkenes.\u003c\/p\u003e \u003cp\u003e6.2. Steric,Anisotropic and Electric Field Effects in Chloro,bromo and Iodo SCS.\u003c\/p\u003e \u003cp\u003e6.2.1. Aromatic halides.\u003c\/p\u003e \u003cp\u003e6.2.2. Alkyl halides.\u003c\/p\u003e \u003cp\u003e6.2.3. Contributions to Halo SCS in cyclohexanes.\u003c\/p\u003e \u003cp\u003e6.2.4. Steric Coefficients for Halogens.\u003c\/p\u003e \u003cp\u003e6.3. Hydroxy Compounds.\u003c\/p\u003e \u003cp\u003e6.3.1 Alcohols and diols.\u003c\/p\u003e \u003cp\u003e6.3.2Phenols.\u003c\/p\u003e \u003cp\u003e6.4. Amines.\u003c\/p\u003e \u003cp\u003e6.4.1 Observed vs Calculated Shifts.\u003c\/p\u003e \u003cp\u003e6.5. Cyanides.\u003c\/p\u003e \u003cp\u003e6.5.1 Observed vs Calculated Shifts.\u003c\/p\u003e \u003cp\u003e6.5.2. Cyano SCS.\u003c\/p\u003e \u003cp\u003e6.6. Nitro Compounds.\u003c\/p\u003e \u003cp\u003e6.6.1. Observed vs Calculated Shifts.\u003c\/p\u003e \u003cp\u003e6.6.2.Conformational Analysis.\u003c\/p\u003e \u003cp\u003e6.7. Summary.\u003c\/p\u003e \u003cp\u003eChapter 7: MODELLING 1H CHEMICAL SHIFTS, Divalent Substituents.\u003c\/p\u003e \u003cp\u003e7.1. Aldehydes and Ketones.\u003c\/p\u003e \u003cp\u003e7.1.1.Aliphatic aldehydes and ketones.\u003c\/p\u003e \u003cp\u003ea) Observed vs Calculated shifts.\u003c\/p\u003e \u003cp\u003e7.1.2. Aromatic aldehydes and ketones.\u003c\/p\u003e \u003cp\u003ea). Keto-enol tautomerism in anthrone.\u003c\/p\u003e \u003cp\u003e7.2. Esters.\u003c\/p\u003e \u003cp\u003e7.2.1.Observed vs Calculated shifts.\u003c\/p\u003e \u003cp\u003e7.3 Amides.\u003c\/p\u003e \u003cp\u003e7.3.1.Aliphatic and cyclic amides.\u003c\/p\u003e \u003cp\u003e7.3.2 Aromatic amides.\u003c\/p\u003e \u003cp\u003e7.4. Ethers.\u003c\/p\u003e \u003cp\u003e7.4.1.Oxygen SCS in ethers.\u003c\/p\u003e \u003cp\u003e7.4.2.Observed vs Calculated Shifts.\u003c\/p\u003e \u003cp\u003e7.5. Sulfoxides, sulfones, sulphites.\u003c\/p\u003e \u003cp\u003e7.5.1.Observed vs Calculated Shifts.\u003c\/p\u003e \u003cp\u003e7.6. Summary.\u003c\/p\u003e \u003cp\u003eChapter 8: 1H CHEMICAL SHIFTS AND STRUCTURAL CHEMISTRY.\u003c\/p\u003e \u003cp\u003e8.1. Electronic Structure Calculations.\u003c\/p\u003e \u003cp\u003e8.1.1. Basis sets.\u003c\/p\u003e \u003cp\u003e8.2. Molecular Mechanics Calculations.\u003c\/p\u003e \u003cp\u003e8.2.1. Conformer generation.\u003c\/p\u003e \u003cp\u003e8.3. Molecular Geometries and 1H Chemical Shifts.\u003c\/p\u003e \u003cp\u003e8.3.1. Methyl anthracene-9-carboxylate.\u003c\/p\u003e \u003cp\u003e8.3.2. N-formyl aniline.\u003c\/p\u003e \u003cp\u003e8.3.3. Benzosuberone.\u003c\/p\u003e \u003cp\u003e8.4. Rate Processes and NMR Spectra.\u003c\/p\u003e \u003cp\u003e8.4.1. Theory.\u003c\/p\u003e \u003cp\u003e8.4.2. Amide rotation.\u003c\/p\u003e \u003cp\u003e8.4.3. Proton exchange equilibria.\u003c\/p\u003e \u003cp\u003e8.4.4. Rotation about single bonds, ring inversion processes.\u003c\/p\u003e \u003cp\u003e8.5. Solvent Effects.\u003c\/p\u003e \u003cp\u003e8.5.1. Non-polar compounds.\u003c\/p\u003e \u003cp\u003e8.5.2. Polar Aprotic Compounds.\u003c\/p\u003e \u003cp\u003e8.5.3. Protic Compounds.\u003c\/p\u003e \u003cp\u003e8.5.4. Diols and Polyhydroxy Compounds.\u003c\/p\u003e \u003cp\u003e8.5.5. Chemical Shift.Contributions.\u003c\/p\u003e \u003cp\u003e8.6. Summary.\u003c\/p\u003e \u003cp\u003eChapter 9: Strategies for 1H NMR prediction.\u003c\/p\u003e \u003cp\u003e9.1. Calculating 1H NMR spectra.\u003c\/p\u003e \u003cp\u003e9.1.1. Molecular Modelling, PCMODEL.\u003c\/p\u003e \u003cp\u003e9.1.2. Calculating 1H chemical shifts and coupling constants, HNMRSPEC.\u003c\/p\u003e \u003cp\u003e9.1.3. Displaying the calculated 1H spectrum, 1HPLOT.\u003c\/p\u003e \u003cp\u003e9.1.4. Advanced use of HNMRSPEC_S.\u003c\/p\u003e \u003cp\u003e9.1.5. Calculation\/Iteration of 2nd order 1H spectra from specified δ’s and J’s. LAOCOON.\u003c\/p\u003e \u003cp\u003e9.2. Automated spectral prediction, NMRPredict.\u003c\/p\u003e \u003cp\u003eAppendix 1. The observed vs calculated 1H NMR chemical shifts of ca 1000 spectra.\u003c\/p\u003e \u003cp\u003eAppendix 2. The observed vs calculated 1H NMR chemical shifts of 113 Substituted Benzenes.\u003c\/p\u003e \u003cp\u003eAppendix 3. The observed vs calculated 1H NMR chemical shifts of 65 Substituted Pyridines.\u003c\/p\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":49525390508375,"sku":"9780470723012","price":103.5,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9780470723012.jpg?v=1731860333","url":"https:\/\/bookcurl.com\/products\/modelling-1h-nmr-spectra-of-organic-compounds-9780470723012","provider":"Book Curl","version":"1.0","type":"link"}