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Foreword | p. ix |
Preface | p. xi |
Interpretation of 1H NMR spectra | p. 1 |
Chemical shift | p. 3 |
Conception of chemical shift | p. 3 |
Factors affecting chemical shifts | p. 3 |
Coupling constant J | p. 7 |
Coupling effect and coupling constant J | p. 7 |
Discussion of coupling constants according to their kinds | p. 8 |
Chemical equivalence and magnetic equivalence | p. 11 |
Chemical equivalence | p. 13 |
Magnetic equivalence | p. 17 |
Classification of 1H spectra | p. 18 |
Characteristics of the 1H spectra of some functional groups | p. 19 |
Substituted phenyl ring | p. 19 |
Substituted heteroaromatic ring | p. 21 |
Normal long-chain alkyl group | p. 21 |
Carbonyl compounds | p. 21 |
Reactive hydrogen atom | p. 22 |
Compounds containing fluorine or phosphor atoms | p. 23 |
Interpretation of 1H NMR spectra | p. 23 |
Find impurity peaks, pay attention to the solvent applied | p. 24 |
Calculation of the unsaturation number of the unknown compound | p. 24 |
Determination of the number of hydrogen atoms corresponding to every peak set in the 1H spectrum | p. 25 |
Determination of functional groups of the unknown compound | p. 26 |
Analysis of coupling splittings of peak sets | p. 26 |
Combination of possible structural units | p. 27 |
Assignment of the 1H spectrum according to the deduced structure | p. 28 |
Checking of the deduced structure | p. 28 |
Examples of 1H spectrum interpretation | p. 29 |
Reference | p. 38 |
Interpretation of 13C NMR spectra | p. 39 |
Characteristics and advantages of the 13C NMR spectra | p. 39 |
The main parameter of the 13 C spectrum is the chemical shift | p. 41 |
Chemical shift values of common functional groups and main factors affecting chemical shift values | p. 42 |
Alkanes and their derivatives | p. 43 |
Cycloalkanes and their derivatives | p. 45 |
Alkylenes and their derivatives | p. 45 |
Benzene and its derivatives | p. 46 |
Carbonyl groups | p. 47 |
Determination of the carbon atom orders | p. 47 |
Steps for 13C NMR spectrum interpretation | p. 48 |
Recognizing impurity peaks and identifying solvent peaks | p. 49 |
Calculation of the unsaturation number of the unknown compound | p. 50 |
Consideration of chemical shift values of peaks | p. 50 |
Determination of carbon atom orders | p. 51 |
Postulation of possible functional groups | p. 51 |
Interpretation of 2D NMR spectra | p. 53 |
General knowledge about 2D NMR spectra | p. 53 |
Homonuclear shift correlation spectroscopy, COSY (H, H-COSY) | p. 54 |
Heteronuclear shift correlation spectroscopy | p. 68 |
Long-range heteronuclear shift correlation spectroscopy | p. 75 |
NOESY and ROESY | p. 79 |
Total correlation spectroscopy, TOCSY | p. 84 |
References | p. 85 |
Interpretation of mass spectra | p. 87 |
Basic knowledge of organic mass spectrometry | p. 87 |
Mass spectra | p. 87 |
Ionization in organic mass spectrometry | p. 87 |
Ion types in organic mass spectrometry | p. 88 |
Isotopic ion clusters in mass spectra | p. 89 |
Interpretation of EI MS | p. 91 |
Determination of molecular ion peak | p. 91 |
Interpretation of fragment ion peaks | p. 93 |
Interpretation of rearrangement ion peaks | p. 98 |
Complex cleavages of alicyclic compounds | p. 100 |
Mass spectrum patterns of common functional groups | p. 102 |
Interpretation of the EI mass spectrum and examples | p. 107 |
Interpretation of the mass spectra from soft ionization | p. 115 |
Mass spectra from ESI (electrospray ionization) | p. 115 |
Mass spectra from CI | p. 117 |
Mass spectra from FAB | p. 118 |
Mass spectra from MALDI | p. 119 |
Mass spectra from APCI | p. 120 |
Examples of the interpretation of mass spectra from soft ionization | p. 120 |
Interpretation of high resolution mass spectra | p. 123 |
Interpretation of mass spectra from tandem mass spectrometry | p. 126 |
References | p. 127 |
Interpretation of infrared spectra | p. 129 |
Elementary knowledge of infrared spectroscopy | p. 129 |
Infrared spectrum | p. 129 |
Two regions of the infrared spectrum | p. 130 |
Characteristic absorption frequencies of functional groups | p. 130 |
Elemental equation of IR spectroscopy | p. 130 |
Factors affecting absorption frequencies | p. 130 |
Characteristic frequencies of common functional groups | p. 132 |
Discussion on the IR spectrum according to regions | p. 132 |
Functional group region | p. 133 |
Fingerprint region | p. 135 |
Interpretation of IR spectra according to regions | p. 135 |
Interpretation of IR spectra | p. 139 |
Key points for the interpretation of IR spectra | p. 139 |
Steps for the interpretation of an IR spectrum | p. 140 |
Searching standard IR spectra from IR spectrum collections or websites | p. 140 |
Examples of interpreting IR spectra | p. 141 |
Identification of unknown compounds or confirmation of structures through comprehensive interpretation of spectra | p. 147 |
Commonly used method and steps | p. 148 |
1H spectrum | p. 148 |
13C spectrum | p. 149 |
DEPT spectrum | p. 149 |
COSY spectrum | p. 149 |
HMQC (or HSQC) spectrum | p. 150 |
HMBC spectrum | p. 150 |
Examples for the deduction of the structure of an unknown compound or for the confirmation of an anticipated structure | p. 150 |
Reference | p. 408 |
List of abbreviations | p. 409 |
Index | p. 411 |
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