Structural Methods in Molecular Inorganic Chemistry

Preface xiii
 
CompanionWebsite xv
 
Acknowledgements xvii
 
Biographies xix
 
1. Determining Structures - How and Why 1
 
1.1 Structural chemistry - where did it come from? 1
 
1.2 Asking questions about structure 4
 
1.3 Answering questions about structure 5
 
1.4 Plan of the book 7
 
1.5 Supplementary information 8
 
2. Tools and Concepts 9
 
2.1 Introduction 9
 
2.2 How structural chemistry techniques work 10
 
2.3 Symmetry 11
 
2.4 Electron density 21
 
2.5 Potential-energy surfaces 21
 
2.6 Timescales 24
 
2.7 Structural definitions 26
 
2.8 Sample preparation 27
 
2.9 Quantitative measurements 30
 
2.10 Instrumentation 32
 
2.11 Data analysis 36
 
3. Theoretical Methods 45
 
3.1 Introduction 45
 
3.2 Approximating the multi-electron Schrodinger equation 46
 
3.3 Exploring the potential-energy surface 52
 
3.4 Extending the computational model to the solid state 56
 
3.5 Calculating thermodynamic properties 61
 
3.6 Calculating properties of chemical bonding 63
 
3.7 Comparing theory with experiment: geometry 65
 
3.8 Comparing theory with experiment: molecular properties 68
 
3.9 Combining theory and experiment 74
 
4. Nuclear Magnetic Resonance Spectroscopy 79
 
4.1 Introduction 79
 
4.2 The nuclear magnetic resonance phenomenon 79
 
4.3 Experimental set-up 83
 
4.4 The pulse technique 86
 
4.5 Information from chemical shifts 92
 
4.6 Information from NMR signal intensities. 100
 
4.7 Simple splitting patterns due to coupling between nuclear spins 101
 
4.8 Information from coupling constants 112
 
4.9 Not-so-simple spectra 116
 
4.10 The multi-nuclear approach 120
 
4.11 Multiple resonance 121
 
4.12 Multi-pulse methods 126
 
4.13 Two-dimensional