Wiebeler, Christian: Photophysics and photochemistry of conjugated systems and photochromic molecules. 2015
Content
Abstract/ Zusammenfassung
Abbreviations
Introduction
Conjugated Polymers as One Dimensional Extended Conjugated Systems
Characterization of Excited Electronic States
The Building Blocks of a Conjugated Polymer
Oligomer Approach
``Spectral Signatures of Polarons in Conjugated Co-polymers''
Organic Photovoltaics & Bulk Heterojunction Solar Cells
Extended Two Dimensional Conjugated Systems: the GQD C132
Franck-Condon Principle: Classical & Semiclassical Interpretation
Absorption Spectrum and Spectrum Simulation
``Optical Spectroscopy of Graphene Quantum Dots: The Case of C132''
Molecular Orbitals & Spectrum Decomposition
Medium-Sized Two Dimensional Conjugated Systems: Perylene Derivatives
Quantum Mechanical Description of the Franck-Condon Principle
Vibronically Allowed Transitions
``Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties''
Influence of Functional and Basis Set on Vibronic Spectra
Approximations for Spectrum Calculation & Properties of Vibronic Spectra
Analysis of the Involved Vibrational Modes
Fluorescence Spectrum Employing Franck-Condon Approximation
Switching between two Conjugated Systems: CMTE
CMTE and Important Properties of Photochromic Diarylethenes
``Optical Spectrum, Perceived Color, Refractive index, and Nonadiabatic Dynamics of the Photochromic Diarylethene CMTE''
Validation of Nonadiabatic Dynamics for Cycloreversion Reaction
Advanced Methods for the Spectrum Simulation of CMTE
Mimicking Experimental Conditions of Excitations
Switching of Conjugated Systems: Cycloreversion Reaction of Diarylethenes
Electrocyclic Reactions and Woodward-Hoffmann Rules
''Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type''
Results of Nonadiabatic Dynamics for Experimentally Relevant Molecules
Effect of Substitution on the Cycloreversion Reaction
Ultrafast Dynamics of Charge Separation in Conjugated Oligomers
Trajectory-based Nonadiabatic Dynamics
Trajectory Surface Hopping & Tully's Fewest Switches Algorithm
Calculation of Nonadiabatic Couplings
The TSH Algorithm
TSH using Linear-Response Time-Dependent DFT
``Charge Photogeneration in Donor-Acceptor Conjugated Materials: Influence of Excess Excitation Energy and Chain Length''
Aims of the Investigations Based on Nonadiabatic Dynamics
Nonadiabatic Dynamics of the Intramolecular Relaxation
Nonadiabatic Dynamics of the Intermolecular Relaxation
Supplement: Advanced Quantum Chemical Methods
Calculation of Vibronic Spectra Using G09
NEA for Spectra Calculation Using Newton-X interfaced to G09
Trajectory Surface Hopping Using Turbomole
Nonadiabatic Dynamics Using Newton-X interfaced to G09
Scientific Contributions
Bibliography & Acknowledgments