Chemistry in Action: Making Molecular Movies with Ultrafast Electron Diffraction and Data Science [1 ed.] 9783030548513, 2007678037

Table of contents :
Supervisor's Foreword
Preface
Acknowledgements
Parts of This Thesis Have Been Published in the Following Journal Articles
Contents
List of Abbreviations
1 Introduction
1.1 The Scientific Question
1.2 Overview of Thesis
1.3 Author's Contributions
2 Methods: Experimental Techniques and Data Science
2.1 Transient Absorption Spectroscopy
2.1.1 Overview
2.1.2 Experimental Setup
2.1.3 Data Analysis
2.2 Ultrafast Electron Diffraction
2.2.1 Overview of Crystallography
2.2.2 Physics of Electron Scattering
2.2.3 Kinematical Scattering Versus Dynamical Scattering
2.2.4 Electrons versus X-rays and Neutrons
2.2.5 Experimental Setup
2.2.6 Data Analysis: Part 1
2.2.7 Data Analysis: Part 2
2.2.8 Data Analysis: Part 3
3 Ultrafast Structural Dynamics of (EDO-TTF)2X
3.1 Overview of (EDO-TTF)2X Molecular Systems
3.2 Mapping Molecular Motions in (EDO-TTF)2PF6
3.2.1 Methods
3.2.2 Experimental Results and Discussions
3.2.3 Summary and Conclusions
3.3 Counterion Effect in (EDO-TTF)2SbF6
3.3.1 Methods
3.3.2 Experimental Results and Discussions
3.3.3 Summary and Conclusions
4 Photocyclization Dynamics of Diarylethene
4.1 Overview of Diarylethenes
4.2 Methods
4.3 Experimental Results and Discussion
4.4 Summary and Conclusions
5 Photoinduced Spin Crossover in Iron(II) Systems
5.1 Overview of Spin Crossover
5.1.1 Theoretical Considerations
5.1.2 Light-Induced Excited Spin-State Trapping
5.1.3 Photoinduced Spin Crossover in Optical Experiments
5.1.4 Photoinduced Spin Crossover in X-ray Experiments
5.1.5 `Alternative Facts' of Photoinduced Spin Crossover
5.2 Spectral Signatures of Spin Crossover in [FeII(bpy)3](PF6)2
5.2.1 Methods
5.2.2 Experimental Results
5.2.3 Discussions
5.2.4 Summary and Conclusions
5.3 Structural Dynamics of Spin Crossover in [FeII(PM-AzA)2(NCS)2]
5.3.1 Methods
5.3.2 Experimental Results
5.3.3 Discussions
5.3.4 Summary and Conclusions
6 Future Work
6.1 Rotation UED and Charge Flipping
6.2 Dimensionality Reduction of UED Image Stack
6.3 Frequency Analysis of [FeII(bpy)3]2+ TA Data
6.4 Structural Dynamics of Spin Crossover in [FeII(bpy)3](PF6)2
6.5 Application of Deep Learning to UED
6.6 Other Molecular Systems of Interest
7 Conclusion
A Timeline of Time-Resolved Crystallography
B Time and Length Scales of UED
C Crystallographic Information for Referenced Systems
D Calculation for the Crystallographic Interplanar Distance
E Derivation of the Mott-Bethe Formula
F Electron Elastic Scattering Factor of Select Elements
G The Extended Peierls-Holstein-Hubbard Model
H Crystal Field Splitting Energy
I Atomic and Molecular Terms Symbols
J Theory of Spin Crossover
K Sample Excitation Condition in SCO Literature
L SVD Analysis of [FeII(bpy)3](PF6)2 TA Data
References

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