Interpretation of Organic Spectra

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  • Format: Hardcover
  • Copyright: 2011-03-08
  • Publisher: Wiley

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Although there are a number of books in this field, most of them lack an introduction of comprehensive analysis of MS and IR spectra, and others do not provide up-to-date information like tandem MS. This book fills the gap. The merit of this book is that the author will not only introduce knowledge for analyzing nuclear magnetic resonance spectra including 1 H spectra (Chapter 1), 13 C spectra (Chapter 2) and 2D NMR spectra (Chapter 3), he also arms readers systemically with knowledge of Mass spectra (including EI MS spectra and MS spectra by using soft ionizations) (Chapter 4) and IR spectra (Chapter 5). In each chapter the author presents very practical application skills by providing various challenging examples. The last chapter (Chapter 6) provides the strategy, skills and methods on how to identify an unknown compound through a combination of spectra. Based on nearly 40 years researching and teaching experience, the author also proposes some original and creative ideas, which are very practical for spectral interpretation.

Author Biography

Yong-Cheng Ning studied at the Engineering-Physics Department of Tsinghua University, Beijing, China where after his graduation he worked as a faculty member. From 1971 to 1978 he researched structural identification of organic compounds at the Institute of Chemical Engineering in Shenyang. Between 1981 and 1984 Yong-Chen Ning participated in research in NMR, MS, X-ray diffraction and alkaloid laboratories of the Institute of Chemistry of Natural Substances in Paris. Since 1993 he has been a full professor at the Tsinghua University. Yong-Chen Ning's books have won several awards, including the prize for excellent teaching materials, and are part of China's standard curriculum. His book Structural Identification of Organic Compounds and Organic Spectroscopy (Chinese) was awarded the second-class prize for 'Excellent Teaching Materials' in 1992 and 'Excellent Textbook for Graduate Students' in 2003 by the Ministry of Education of China.

Table of Contents

Forewordp. ix
Prefacep. xi
Interpretation of 1H NMR spectrap. 1
Chemical shiftp. 3
Conception of chemical shiftp. 3
Factors affecting chemical shiftsp. 3
Coupling constant Jp. 7
Coupling effect and coupling constant Jp. 7
Discussion of coupling constants according to their kindsp. 8
Chemical equivalence and magnetic equivalencep. 11
Chemical equivalencep. 13
Magnetic equivalencep. 17
Classification of 1H spectrap. 18
Characteristics of the 1H spectra of some functional groupsp. 19
Substituted phenyl ringp. 19
Substituted heteroaromatic ringp. 21
Normal long-chain alkyl groupp. 21
Carbonyl compoundsp. 21
Reactive hydrogen atomp. 22
Compounds containing fluorine or phosphor atomsp. 23
Interpretation of 1H NMR spectrap. 23
Find impurity peaks, pay attention to the solvent appliedp. 24
Calculation of the unsaturation number of the unknown compoundp. 24
Determination of the number of hydrogen atoms corresponding to every peak set in the 1H spectrump. 25
Determination of functional groups of the unknown compoundp. 26
Analysis of coupling splittings of peak setsp. 26
Combination of possible structural unitsp. 27
Assignment of the 1H spectrum according to the deduced structurep. 28
Checking of the deduced structurep. 28
Examples of 1H spectrum interpretationp. 29
Referencep. 38
Interpretation of 13C NMR spectrap. 39
Characteristics and advantages of the 13C NMR spectrap. 39
The main parameter of the 13 C spectrum is the chemical shiftp. 41
Chemical shift values of common functional groups and main factors affecting chemical shift valuesp. 42
Alkanes and their derivativesp. 43
Cycloalkanes and their derivativesp. 45
Alkylenes and their derivativesp. 45
Benzene and its derivativesp. 46
Carbonyl groupsp. 47
Determination of the carbon atom ordersp. 47
Steps for 13C NMR spectrum interpretationp. 48
Recognizing impurity peaks and identifying solvent peaksp. 49
Calculation of the unsaturation number of the unknown compoundp. 50
Consideration of chemical shift values of peaksp. 50
Determination of carbon atom ordersp. 51
Postulation of possible functional groupsp. 51
Interpretation of 2D NMR spectrap. 53
General knowledge about 2D NMR spectrap. 53
Homonuclear shift correlation spectroscopy, COSY (H, H-COSY)p. 54
Heteronuclear shift correlation spectroscopyp. 68
Long-range heteronuclear shift correlation spectroscopyp. 75
NOESY and ROESYp. 79
Total correlation spectroscopy, TOCSYp. 84
Referencesp. 85
Interpretation of mass spectrap. 87
Basic knowledge of organic mass spectrometryp. 87
Mass spectrap. 87
Ionization in organic mass spectrometryp. 87
Ion types in organic mass spectrometryp. 88
Isotopic ion clusters in mass spectrap. 89
Interpretation of EI MSp. 91
Determination of molecular ion peakp. 91
Interpretation of fragment ion peaksp. 93
Interpretation of rearrangement ion peaksp. 98
Complex cleavages of alicyclic compoundsp. 100
Mass spectrum patterns of common functional groupsp. 102
Interpretation of the EI mass spectrum and examplesp. 107
Interpretation of the mass spectra from soft ionizationp. 115
Mass spectra from ESI (electrospray ionization)p. 115
Mass spectra from CIp. 117
Mass spectra from FABp. 118
Mass spectra from MALDIp. 119
Mass spectra from APCIp. 120
Examples of the interpretation of mass spectra from soft ionizationp. 120
Interpretation of high resolution mass spectrap. 123
Interpretation of mass spectra from tandem mass spectrometryp. 126
Referencesp. 127
Interpretation of infrared spectrap. 129
Elementary knowledge of infrared spectroscopyp. 129
Infrared spectrump. 129
Two regions of the infrared spectrump. 130
Characteristic absorption frequencies of functional groupsp. 130
Elemental equation of IR spectroscopyp. 130
Factors affecting absorption frequenciesp. 130
Characteristic frequencies of common functional groupsp. 132
Discussion on the IR spectrum according to regionsp. 132
Functional group regionp. 133
Fingerprint regionp. 135
Interpretation of IR spectra according to regionsp. 135
Interpretation of IR spectrap. 139
Key points for the interpretation of IR spectrap. 139
Steps for the interpretation of an IR spectrump. 140
Searching standard IR spectra from IR spectrum collections or websitesp. 140
Examples of interpreting IR spectrap. 141
Identification of unknown compounds or confirmation of structures through comprehensive interpretation of spectrap. 147
Commonly used method and stepsp. 148
1H spectrump. 148
13C spectrump. 149
DEPT spectrump. 149
COSY spectrump. 149
HMQC (or HSQC) spectrump. 150
HMBC spectrump. 150
Examples for the deduction of the structure of an unknown compound or for the confirmation of an anticipated structurep. 150
Referencep. 408
List of abbreviationsp. 409
Indexp. 411
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