Modelling 1H NMR Spectra of Organic Compounds Theory, Applications and NMR Prediction Software

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ISBN: 9780470723012 | 0470723017
Cover: Hardcover
Copyright: 12/15/2008

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"This book deals with [superscript 1]H NMR chemical shifts and couplings and with the methods used to predict and model [superscript 1]H NMR spectra. [superscript 1]H chemical shifts in molecules of known conformation containing all the common functional groups in organic chemistry are presented. This data is evaluated using present theories of [superscript 1]H chemical shifts. These theoretical methods are included in two computer programs, HNMRSPEC and NMRpredict which calculate the [superscript 1]H NMR spectrum of any given compound from the molecular structure." "Ancillary programs for calculating the 3-dimensional structure of the molecule (PCMODEL) and plotting the [superscript 1]H NMR spectrum ([superscript 1]HPLOT) are described." "This book is aimed at graduates, researchers and industrial scientists and will be of use to any student or researcher who is using [superscript 1]H NMR spectroscopy as an aid in determining the structure and conformation of organic and bio-organic molecules."--BOOK JACKET.

Preface	p. xi
Introduction to [superscript 1]H NMR Chemical Shifts	p. 1
Historical Background	p. 1
Basic Theory of NMR	p. 3
The [superscript 1]H Chemical Shift	p. 4
Nuclear Shielding and Reference Compounds	p. 4
[superscript 1]H Substituent Chemical Shift (SCS)	p. 5
Two-bond (H.C.X) Effects	p. 6
Three-bond (H.C.C.X) Effects	p. 6
[superscript 1]H SCSs in Olefins and Aromatics	p. 7
Long-range Effects on [superscript 1]H Chemical Shifts	p. 9
Steric (van der Waals) Effects	p. 10
Electric Field Effects	p. 10
[pi]-Electron Effects	p. 12
Hydrogen Bonding Shifts	p. 17
Tables of [superscript 1]H Chemical Shifts of Common Unsaturated and Saturated Cyclic Systems	p. 17
References	p. 20
Interpretation of [superscript 1]H NMR Coupling Patterns	p. 23
Fine Structure due to HH Coupling	p. 23
The Analysis of NMR Spectra	p. 26
Nomenclature of the Spin System, Chemical and Magnetic Equivalence	p. 26
Two Interacting Nuclei, the AB Spectrum	p. 29
Three Interacting Nuclei, the ABX Spectrum	p. 32
Four Interacting Nuclei	p. 32
Iterative Computer Analysis	p. 37
Automatic Iteration of Complex Spectra	p. 43
The Mechanism of Spin-Spin Coupling	p. 44
Geminal HH Couplings ([superscript 2]J[subscript HH])	p. 45
Vicinal HH Couplings ([superscript 3]J[subscript HH])	p. 49
Ab initio Calculated Couplings	p. 52
Long-range HH Couplings	p. 55
HF Couplings	p. 57
Geminal HF Couplings ([superscript 2]J[subscript HF])	p. 57
Vicinal HF Couplings	p. 58
Long-range HF Couplings	p. 61
References	p. 63
Chemical Shift Calculations and Molecular Structure	p. 67
Introduction	p. 67
Quantum Mechanical Calculations of [superscript 1]H Chemical Shifts	p. 68
The Database Approach	p. 69
Semi-empirical Calculations	p. 70
Theory of the CHARGE Program	p. 72
Through Bond Effects	p. 72
[superscript 1]H Chemical Shifts of Substituted Methanes and Ethanes	p. 74
Through Space Effects	p. 77
Hydrogen Bonding Shifts	p. 78
Aromatic Compounds	p. 80
References	p. 82
Modelling [superscript 1]H Chemical Shifts, Hydrocarbons	p. 85
Introduction	p. 85
Alkane Chemical Shifts	p. 86
H..H and C..H Steric Interactions	p. 86
The Methyl Effect	p. 89
C-C Bond Anisotropy	p. 90
Observed versus Calculated Shifts	p. 92
Alkene Chemical Shifts	p. 100
Introduction	p. 100
C=C Bond Anisotropy and Shielding	p. 102
Observed versus Calculated Shifts	p. 104
Alkyne Chemical Shifts	p. 116
Introduction	p. 116
C[identical with]C Bond Anisotropy and Shielding	p. 116
Observed versus Calculated Shifts	p. 118
Acetylene SCSs	p. 121
Contributions to the Acetylene SCSs	p. 126
Naphthyl and Phenanthryl Acetylenes	p. 128
Summary	p. 129
References	p. 130
Modelling [superscript 1]H Chemical Shifts, Aromatics	p. 133
Aromatic Hydrocarbons	p. 133
Introduction	p. 133
Ring Currents, [pi]-Electron Densities and Steric Effects	p. 135
Observed versus Calculated Shifts	p. 139
Heteroaromatics	p. 148
Introduction	p. 148
Theory and Application to Heteroaromatics	p. 149
Observed versus Calculated Shifts	p. 155
Ring Currents and [pi]-Electron Shifts	p. 159
Summary	p. 166
References	p. 167
Modelling [superscript 1]H Chemical Shifts, Monovalent Substituents	p. 169
Introduction	p. 169
Fluorine Substituent Chemical Shifts	p. 169
Electric Field Theory	p. 170
Fluoroalkanes	p. 172
Fluoroalkenes and Aromatics	p. 177
Steric, Anisotropic and Electric Field Effects in Cl, Br and I SCSs	p. 179
Introduction	p. 179
Aromatic Halides	p. 182
Alkyl Halides	p. 184
Contributions to the [superscript 1]H SCSs in Halocyclohexanes	p. 191
Steric Coefficients for Halogens	p. 197
Alcohols and Phenols	p. 199
Introduction	p. 199
Alcohols and Diols	p. 200
Phenols	p. 209
Amines	p. 215
Introduction	p. 215
Theory and Application to Amines	p. 216
Observed versus Calculated Shifts	p. 217
Conformational Analysis	p. 217
Cyanides	p. 224
Introduction	p. 224
Theory and Application to the Cyano Group	p. 225
Observed versus Calculated Shifts	p. 226
Cyano SCSs	p. 231
Nitro Compounds	p. 233
Introduction	p. 233
Theory and Application to Nitro Compounds	p. 234
Observed versus Calculated Shifts	p. 236
SCSs of the Nitro Group	p. 237
Conformational Analysis	p. 238
Summary	p. 241
References	p. 242
Modelling [superscript 1]H Chemical Shifts, Divalent Substituents	p. 247
Introduction	p. 247
Aldehydes and Ketones	p. 247
Aliphatic Aldehydes and Ketones	p. 247
Aromatic Aldehydes and Ketones	p. 256
Conformational Analysis	p. 261
Esters	p. 263
Introduction	p. 263
Theory, Application to Esters	p. 264
Observed versus Calculated Shifts	p. 266
Amides	p. 273
Introduction	p. 273
Theory, Application to Amides	p. 274
Aliphatic and Cyclic Amides	p. 275
Aromatic Amides	p. 279
Steric and Electric Field Effects in Acyclic and Cyclic Ethers	p. 282
Introduction	p. 282
Theory, Application to Ethers	p. 283
Oxygen SCSs in Ethers	p. 284
Observed versus Calculated Shifts	p. 286
Sulfoxides and Sulfones	p. 290
Introduction	p. 290
Theory, Application to Sulfoxides and Sulfones	p. 290
Molecular Geometries	p. 290
Observed versus Calculated Shifts	p. 291
Summary	p. 297
References	p. 298
[superscript 1]H Chemical Shifts and Structural Chemistry	p. 303
Introduction	p. 303
Electronic Structure Calculations	p. 304
Basis Sets	p. 306
Molecular Mechanics Calculations	p. 306
Conformer Generation	p. 307
Molecular Geometries and [superscript 1]H Chemical Shift Calculations	p. 309
Methyl Anthracene-9-carboxylate	p. 310
N-Formyl Aniline (1)	p. 312
Benzosuberone (2)	p. 313
Rate Processes and NMR Spectra	p. 314
Theory	p. 314
Amide Rotation	p. 317
Proton Exchange Equilibria	p. 318
Rotation about Single Bonds, Ring Inversion Processes	p. 319
Solvent Effects	p. 322
Introduction	p. 322
Non-polar Compounds	p. 324
Polar Aprotic Compounds	p. 325
Protic Compounds	p. 331
Diols and Polyhydroxy Compounds	p. 340
Chemical Shift Contributions	p. 340
Summary	p. 345
References	p. 346
A Practical Approach to [superscript 1]H NMR Calculation and Prediction	p. 349
Introduction	p. 349
A Step-by-Step Description of Calculating [superscript 1]H NMR Spectra	p. 350
Molecular Modelling and Conformational Searching - PCModel	p. 350
Calculating [superscript 1]H Chemical Shifts and J-Coupling Constants - HNMRSPEC	p. 357
Displaying the Calculated [superscript 1]H Spectrum - IHPLOT	p. 361
Advanced Use of HNMRSPEC_S	p. 362
Iteration of 2nd Order [superscript 1]H Spectra from Pre-specified [delta]s and Js - LAOCOON	p. 363
Automated Spectral Prediction Using the NMRPredict Software	p. 365
Concluding Remarks	p. 368
Index	p. 369
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Modelling 1H NMR Spectra of Organic Compounds Theory, Applications and NMR Prediction Software

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