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DK1709_FM.PDF
Ultrafast Infrared and Raman Spectroscopy
PRACTICAL SPECTROSCOPY, A SERIES
Preface
Table of Contents
Contributors
DK1709_CH01.PDF
Chapter 01: Ultrafast Coherent Raman and Infrared Spectroscopy of Liquid Systems
I. COHERENT ANTI-STOKES RAMAN SPECTROSCOPY OF SIMPLE LIQUIDS
A. Introduction
B. General Considerations
C. Experimental Aspects
D. Results and Discussion
1. Reorientational Motion of Liquid Molecules in Time-Domain CARS
2. Time Scale of the Dominant Dephasing Mechanism
3. Measurements of Specific Dephasing Channels
4. Resonant Vibrational Dephasing
5. Vibrational Dephasing in the Intermediate Case
II. TIME-RESOLVED IR SPECTROSCOPY OF STRONGLY ASSOCIATED LIQUIDS
D. Alcohols in Solutions
1. Monomers in an Apolar Solution
2. Ethanol Oligomers in Solution: Spectral Holes and Vibrational Lifetime Shortening
3. Fully Associated Ethanol in Isotopic Mixtures
a. Diluted Isotopic Mixture (1 vol% protonated ethanol)
b. Concentrated Isotopic Mixture (50 vol% protonated ethanol)
4. H-Bonded Dimers: Librational Substructure of the OH Band of Proton Donors
E. Investigations of Isotopic Water Mixtures
III. CONCLUSIONS
REFERENCES
DK1709_CH02.PDF
Chapter 02: Probing Bond Activation Reactions with Femtosecond Infrared
I. INTRODUCTION
II. BACKGROUND
III. CH BOND ACTIVATION BY n3-TpRh(CO)2
A. The Dynamics of Reaction Intermediates — Vibrational Relaxation and Molecular Morphology Change
B. The Activation Barrier — The Bond-Breaking Step
C. The Reaction Mechanism
IV. Si–H BOND ACTIVATION BY n5-CpM(CO)3, (M= Mn, Re)
A. The Reaction Intermediates — Solvation-Partitioned Pathways and Intersystem Crossing
B. The Reaction Barrier — Solvent Molecule Rearrangement
C. The Reaction Mechanism — Resolving a Convolved Chemical Reaction
V. C–Cl BOND ACTIVATION BY THE Re(CO)5 RADICAL
A. Clarification of the Reaction Pathway
B. The Nature of the Reaction Barrier — Atom Transfer
VI. CLOSING REMARKS
ACKNOWLEDGMENT
DK1709_CH03.PDF
Chapter 03: Applications of Broadband Transient Infrared Spectroscopy
II. EXPERIMENTAL TECHNIQUES
A. Ultrafast Broadband Infrared Pulse Generation
B. Broadband Up-conversion with CCD Detection
C. Direct Broadband Detection Using Infrared Focal Plane Arrays
III. APPLICATIONS OF BROADBAND INFRARED SPECTROSCOPY
A. Hydrogen Bond Dynamics in Model Systems—Motivation
B. Dynamics of Hydrogen-Bonded (Et)3SiOH and Pyrrole Complexes
C. Vibrational Population Conservation During Hydrogen-Bonding Reactions
D. IR Spectral Hole-Burning of 1:1 Hydrogen-Bonded Complexes
E. Vibrational Coherent Control with Chirped Picosecond Infrared Excitation
F. Ultraviolet Photochemistry: Self-Association Reactions of Mn(CO)3CpR Species and [CpFe(CO)2]2 in Solution
G. Primary Electron Transfer Dynamics of Dye-Sensitized Semiconductor Solar Cell Devices
IV. CONCLUSIONS AND FUTURE DIRECTIONS
ACKNOWLEDGMENTS
DK1709_CH04.PDF
Chapter 04: The Molecular Mechanisms Behind the Vibrational Population Relaxation of Small Molecules in Liquids
II. VIBRATIONAL FRICTION
A. Vibrational Energy Relaxation and Vibrational Friction
B. The Instantaneous Vibrational Friction and the Instantaneous Normal Modes of the Solvent
C. Deducing Molecular Mechanisms from Instantaneous-Normal-Mode Theory
III. HOW COLLECTIVE IS VIBRATIONAL ENERGY RELAXATION?
A. Basic Features
B. Mechanistic Investigation
IV. HOW DOES DIELECTRIC FRICTION EFFECT VIBRATIONAL ENERGY RELAXATION?
V. VIBRATIONAL ENERGY RELAXATION AT HIGH FREQUENCIES
VI. CONCLUDING REMARKS
DK1709_CH05.PDF
Chapter 05: Time-Resolved Infrared Studies of Ligand Dynamics in Heme Proteins
II. EXPERIMENTAL
A. Sample Preparation
B. Time-Resolved Near- and Mid-IR Spectrometer
III. THEORY
A. Vibrational Spectrum of Orientationally Constrained CO
B. Orientation of CO via Photoselection
IV. RESULTS
A. Laser Photolysis: A Sledgehammer or a Scalpel?
1. Near-IR Study of Heme Relaxation
2. Mid-IR Study of CO Relaxation
B. Evidence for a Ligand Docking Site in the Heme Pockets of Mb and Hb
1. Temperature Dependence of B-State Spectra
2. Relationship Between B-State Spectra and CO Motional Dynamics
C. Orientation of Bound and ‘‘Docked’’ CO
D. Ligand Translocation Trajectories
E. Origin of the Barrier to CO Rebinding
V. CONCLUSIONS
DK1709_CH06.PDF
Chapter 06: Infrared Vibrational Echo Experiments
II. THE VIBRATIONAL ECHO METHOD AND EXPERIMENTAL PROCEDURES
A. The Vibrational Echo Method
B. Experimental Procedures
III. VIBRATIONAL ECHO STUDIES OF DYNAMICS IN LIQUIDS AND CLASSES
A. Liquid/Glass Results
B. Liquid/Glass Dephasing Mechanisms
1. Low-Temperature Pure Dephasing of Rh (CO) 2 acac
2. High-Temperature Pure Dephasing of Rh (CO) 2 acac
IV. VIBRATIONAL ECHO SPECTRA
A. Vibrational Echo Spectroscopy Theory
B. Model Calculation
C. Experimental Demonstrations of VES
V. VIBRATIONAL ECHO STUDIES OF PROTEIN DYNAMICS
A. Vibrational Echo Results and Dephasing Mechanisms
B. Coupling of Protein Fluctuations to the CO Ligand at the Active Site
DK1709_CH07.PDF
Chapter 07: Structure and Dynamics of Proteins and Peptides: Femtosecond Two-Dimensional Infrared Spectroscopy
II. IR LIGHT SOURCE
III. SPECTRAL DIFFUSION OF VIBRATIONAL TRANSITIONS
A. Theory of Vibrational Third-Order Nonlinear Spectroscopy
B. Limitations of the Stochastic Model
C. Comparison of Stimulated Photon Echoes of Vibrational and Electronic Transitions
D. The Three-Pulse Photon Echo Experiment
E. Spectral Diffusion of Small Molecules in Water
F. Spectral Diffusion of Vibrational Probes in Enzyme-Binding Pockets
G. Spectral Resolution of the Echo
IV. STRUCTURE AND DYNAMICS OF THE AMIDE I BAND OF SMALL PEPTIDES
A. An Excitonic Model for the Amide I Band
B. Response for N Coupled Oscillators
C. Two-Dimensional IR Spectroscopy on the Amide I Band
D. Spectral Diffusion of the Amide I Band
E. 2D-IR Spectroscopy Using Semi-Impulsive Methods
Can Peptide Structures Be Determined by Nonlinear 2D-IR Spectroscopy?
APPENDIX: DIAGONAL AND OFF-DIAGONAL ANHARMONICITY IN THE WEAK COUPLING LIMIT
DK1709_CH08.PDF
Chapter 08 Two-Dimensional Coherent Infrared Spectroscopy of Vibrational Excitons in Polypeptides
II. THREE-PULSE MULTIDIMENSIONAL FEMTOSECOND OPTICAL SPECTROSCOPIES
III. THE THIRD-ORDER RESPONSE OF VIBRATIONAL EXCITONS
IV. VIBRATIONAL EXCITONS IN CYCLIC PENTAPEPTIDE
V. 2D PHOTON ECHOES OF A CYCLIC PENTAPEPTIDE
A. Absolute Value of the 2D Signal
B. Real and Imaginary Parts of the 2D Signal
VI. DISCUSSION
APPENDIX A: SUM-OVER-STATE REPRESENTATION OF THE THIRD-ORDER RESPONSE
APPENDIX B: GREEN-FUNCTION REPRESENTATION OF THE THIRD-ORDER SUSCEPTIBILITY
DK1709_CH09.PDF
Chapter 09: Vibrational Dephasing in Liquids: Raman Echo and Raman Free-Induction Decay Studies
II. OVERVIEW OF VIBRATIONAL DEPHASING AND COHERENT RAMAN SPECTROSCOPY
A. One-Dimensional Measurements: Raman Line Shape and Free Induction Decays
B. A Two-Dimensional Measurement: The Raman Echo
C. Vibrational Dephasing Mechanisms
1. Connecting Frequency Fluctuations to Solvent Motion
2. Fast Modulation Pure Dephasing Theories
3. Slow Modulation Pure Dephasing Theories
4. “Impure” Dephasing
III. IMPLEMENTING COHERENT RAMAN EXPERIMENTS
A. Raman FID
B. Raman Echo
C. Special Problems of Seventh-Order Spectroscopy
D. Experimental Equipment
IV. RECENT VIBRATIONAL DEPHASING RESULTS
A. Concentration Fluctuations in CH3I:CDCl3
B. Density Fluctuations in Acetonitrile
C. Stress Fluctuations in Toluene
D. A Viscoelastic Theory of Vibrational Dephasing
E. Solvent-Assisted IVR in Ethanol
V. SUMMARY
DK1709_CH10.PDF
Chapter 10: Fifth-Order Two-Dimensional Raman Spectroscopy of the Intermolecular and Vibrational Dynamics in Liquids
II. THEORETICAL BACKGROUND
A. General: Nonresonant Nonlinear Optical Response
B. Direct Fifth-Order Electrically Nonresonant Scattering
C. Cascaded Fifth-Order Electronically Nonresonant Scattering
D. The Total Nonresonant Fifth-Order Raman Signal
III. SIMULATIONS: THE BROWNIAN OSCILLATOR MODEL
A. Intermolecular Motions in CS2
B. Intramolecular Vibrations in Carbon Tetrachloride
IV. EXPERIMENTS
A. Experimental Setup
B. Intermolecular Motions in CS2
C. Intramolecular Vibrations in Carbon Tetrachloride and Chloroform
D. Future Experimental Directions
V. CONCLUDING REMARKS
DK1709_CH11.PDF
Chapter 11: Nonresonant Intermolecular Spectroscopy of Liquids
1. INTRODUCTION
I. THEORY
III. EXPERIMENTAL TECHNIQUE
IV. DATA ANALYSIS
V. SYMMETRIC-TOP LIQUIDS: ORIENTATIONAL DIFFUSION
VI. SYMMETRIC-TOP LIQUIDS: INTERMOLECULAR SPECTRA
VII. CONCLUSIONS
DK1709_CH12.PDF
Chapter 12: Lattice Vibrations that Move at the Speed of Light: How to Excite Them, How to Monitor Them, and How to Image Them Before They Get Away
A. What are Phonon-Polaritons?
B. Impulsive Phonon-Polariton Excitation
III. RECENT ADVANCES
A. Crossing Femtosecond Pulses
B. Heterodyne Detection
C. Spatiotemporal Phonon-Polariton Imaging
IV. SUMMARY AND FUTURE PROSPECTS
APPENDIX: PHONON-POLARITON EXCITATION: EQUATIONS OF MOTION
DK1709_CH13.PDF
Chapter 13: Vibrational Energy Redistribution in Polyatomic Liquids: Ultrafast IR-Raman Spectroscopy
II. THEORETICAL SECTION
A. Hamiltonian
B. Force Correlation Function Approach
C. Perturbation Approach
D. Vibrational Cascade
III. THE IR-RAMAN TECHNIQUE
A. The Method
B. The Laser
C. Experimental Setup
D. Optical Background
E. Pumping Vibrations
F. Probing Vibrations
G. Coherent Artifacts
IV. EXAMPLES FROM CURRENT RESEARCH
A. Vibrational Energy Redistribution in Acetonitrile
B. Pseudo-vibrational Cascade in Nitromethane
C. Dynamics of Doorway Vibrations
D. Monitoring the Bath
E. Fermi Resonance and Overtones
F. Multiple Vibrational Excitations
G. Spectral Evolution in Associated Liquids
V. SUMMARY AND CONCLUSIONS
DK1709_CH14.PDF
Chapter 14: Coulomb Force and Intramolecular Energy Flow Effects for Vibrational Energy Transfer for Small Molecules in Polar Solvents
II. COULOMBIC FORCE EFFECTS ON VET
III. SOLUTE INTRAMOLECULAR EFFECTS ON VET
IV. SOME PERSPECTIVES
DK1709_CH15.PDF
Chapter 15: Vibrational Relaxation of Polyatomic Molecules in Supercritical Fluids and the Gas Phase
II. EXPERIMENTAL PROCEDURES
III. RESULTS
A. Density Dependence
B. Gas Phase Vibrational Dynamics
IV. THEORY OF T1 IN SUPERCRITICAL FLUIDS
V. COMPARISON OF THEORY AND EXPERIMENT
B. Temperature Dependence
APPENDIX
DK1709_CH16.PDF
Chapter 16: Vibrational Energy Relaxation in Liquids and Supercritical Fluids
II. GENERAL THEORY OF VIBRATIONAL ENERGY RELAXATION
III. I2 IN LIQUID AND SUPERCRITICAL XENON
IV. NEAT LIQUID O2
V. W(CO)6 IN SUPERCRITICAL ETHANE
VI. CONCLUSION
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