Wiebeler, Christian: Photophysics and photochemistry of conjugated systems and photochromic molecules. 2015
Inhalt
- 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