NMR Data Interpretation Explained

Examples xi
 
Preface xiii
 
Acknowledgments xv
 
About the Companion Website xvii
 
Chapter 1 | Spectroscopy and the Proton NMR Experiment 1
 
1 What is the Structure of a Molecule? 1
 
2 Mass Spectrometry 3
 
2.1 Ionization Methods and Molecular Ions 4
 
2.1.1 Electron Impact (EI) 4
 
2.1.2 Soft Ionization 5
 
2.2 High-Resolution Mass Spectrometry and Exact Mass 5
 
2.3 Isotope Patterns and the Halogens Br and Cl 7
 
3 Infrared (IR) Spectroscopy 9
 
4 Ultraviolet (UV) and Visible Spectroscopy 10
 
5 A Highly Simplified View of the NMR Experiment 13
 
Chapter 2 | Chemical Shifts and Splitting Patterns 17
 
1 Chemical Shifts in the Proton Spectrum 17
 
2 Splitting: The Effect of One Neighbor: A Doublet 21
 
3 Splitting: The Effect of Two Neighbors: A Triplet 23
 
4 Splitting: The Effect of Three Neighbors: A Quartet 25
 
5 Splitting: The Effect of "n" Neighbors: A Multiplet 30
 
6 Using Splitting Patterns to Choose from a Group of Isomers 34
 
7 Peak Intensities (Peak Areas) and the Number of Protons in a Peak 37
 
8 Publication Format for Proton NMR Data 39
 
9 Recognizing Common Structure Fragments 41
 
10 Overlap in Proton NMR Spectra. Example: 1-Methoxyhexane 45
 
11 Protons Bound to Oxygen: OH Groups. Example: 2-Ethyl-1-Butanol 48
 
12 Summary of Chemical Shifts and Splitting Patterns 50
 
Chapter 3 | Proton ( 1H) NMR of Aromatic Compounds 51
 
1 Benzene: The Aromatic Ring Current and the Shielding Cone 51
 
2 Monsubstituted Benzene: X-C6H5 52
 
2.1 Toluene 52
 
2.2 Aromatic Chemical Shifts: Resonance Structures 54
 
2.3 Nitrobenzene 55
 
2.4 Anisole 56
 
2.5 Substituent Effects on Aromatic Chemical Shifts 58
 
2.6 Long-Range J Couplings in Aromatic Rings: Protons 4 Bonds Apart 59
 
3 Disubstituted Benzene: