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|a Molecular Conformation and Organic Photochemistry
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|a Molecular Conformationand Organic Photochemistry; Supervisors' Foreword; Preface; Contents; Abbreviations; Part I Ultrafast Photochemistry; 1 Introduction; 1.1 Motivation: Molecular Conformation and Photochemistry; References; 2 Aspects and Investigation of Photochemical Dynamics; 2.1 Photochemical Reaction Mechanisms; 2.1.1 The Photochemical Funnel; 2.1.2 Non-Adiabatic Dynamics; 2.1.3 Intersystem Crossing; 2.1.4 Ultrafast Reactivity; 2.2 Probing Ultrafast Dynamics: The Pump--Probe Principle; 2.2.1 Coherence; 2.2.2 Pump: Creation of a Wave Packet; 2.2.3 Probe: Projection onto a Final State
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|a 2.2.4 Experimental Techniques2.3 What is Probed?; 2.3.1 The Final State; 2.3.2 Sample Averaging; References; 3 A Time-Resolved Probing Method: Photoionization; 3.1 Fundamentals; 3.1.1 The Final State; 3.1.2 Ionization Correlations; 3.2 Probing Non-Adiabatic Dynamics Through Photoionization; 3.2.1 Choosing a Pump--Probe Scheme; 3.3 Analyzing and Interpreting Experimental Results; 3.3.1 Ultrafast Dynamics Modeled by First Order Kinetics; 3.3.2 Time-Resolved Mass Spectrometry; 3.3.3 Time-Resolved Photoelectron Spectroscopy; References; Part II Theory
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|a 4 Simulation of Time-Resolved Photoionization Signals4.1 Quantum Molecular Dynamics: The AIMS Method; 4.1.1 Electronic Structure; 4.1.2 The Nuclear Wave Function and Equations of Motion; 4.1.3 Non-Adiabatic Dynamics: Spawning New Basis Functions; 4.1.4 Conducting an AIMS Simulation; 4.2 Theoretical Framework for Signal Simulation; 4.2.1 The Electronic Photoionization Matrix Element; 4.2.2 Dyson Orbitals; 4.2.3 Simulation of Time-Resolved Photoelectron Spectra; References; 5 Simulation: The Norrish Type-I Reaction in Acetone; 5.1 Motivation; 5.2 Computational Details
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|a 5.3 Results and Discussion5.3.1 Electronic State Populations; 5.3.2 Nuclear Dynamics; 5.3.3 Simulation of TRMS and TRPES Signals; 5.4 Conclusion; References; Part III Experiments; 6 Experimental Setups; 6.1 Femtolab Copenhagen; 6.1.1 Laser System; 6.1.2 The Time-of-Flight Spectrometer and Continuous Inlet System; 6.2 Molecular Photonics Group; 6.2.1 Laser System; 6.2.2 The Magnetic Bottle and Pulsed Inlet System; References; 7 Paracyclophanes I: [2+2]cycloaddition of Ethylenes; 7.1 Studying Bimolecular Reaction Dynamics with Femtosecond Time-Resolution; 7.2 Motivation; 7.3 Results
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|a 7.3.1 Ab Initio Calculations7.3.2 Time-Resolved Photoelectron Spectra; 7.4 Discussion; 7.4.1 Pseudo-para-divinyl[2.2]paracyclophane (PARA-V); 7.4.2 Pseudo-gem-divinyl[2.2]paracyclophane (GEM-V); 7.5 Conclusion; References; 8 Paracyclophanes II: The Paternò-Büchi Reaction; 8.1 Motivation; 8.2 Results; 8.2.1 Computational Results; 8.2.2 Time-Resolved Photoelectron Spectra; 8.3 Discussion; 8.3.1 Pseudo-para-vinylformyl[2.2]paracyclophane (PARA-VF); 8.3.2 Pseudo-gem-vinylformyl[2.2]paracyclophane (GEM-VF); 8.4 Conclusion; References
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|a 9 Probing Structural Dynamics by Interaction Between Chromophores
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|a Rasmus Brogaard's thesis digs into the fundamental issue of how the shape of a molecules relates to its photochemical reactivity. This relation is drastically different from that of ground-state chemistry, since lifetimes of excited states are often comparable to or even shorter than the time scales of conformational changes. Combining theoretical and experimental efforts in femto-second time-resolved photoionization Rasmus Brogaard finds that a requirement for an efficient photochemical reaction is the prearrangement of the constituents in a reactive conformation. Furthermore, he is able to show that by exploiting a strong ionic interaction between two chromophores, a coherent molecular motion can be induced and probed in real-time. This way of using bichromophoric interactions provides a promising strategy for future research on conformational dynamics
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|a Rasmus Brogaard's thesis digs into the fundamental issue of how the shape of a molecules relates to its photochemical reactivity. This relation is drastically different from that of ground-state chemistry, since lifetimes of excited states are often comparable to or even shorter than the time scales of conformational changes. Combining theoretical and experimental efforts in femto-second time-resolved photoionization Rasmus Brogaard finds that a requirement for an efficient photochemical reaction is the prearrangement of the constituents in a reactive conformation. Furthermore, he is able to show that by exploiting a strong ionic interaction between two chromophores, a coherent molecular motion can be induced and probed in real-time. This way of using bichromophoric interactions provides a promising strategy for future research on conformational dynamics.
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Molecular Conformationand Organic Photochemistry; Supervisors' Foreword; Preface; Contents; Abbreviations; Part I Ultrafast Photochemistry; 1 Introduction; 1.1 Motivation: Molecular Conformation and Photochemistry; References; 2 Aspects and Investigation of Photochemical Dynamics; 2.1 Photochemical Reaction Mechanisms; 2.1.1 The Photochemical Funnel; 2.1.2 Non-Adiabatic Dynamics; 2.1.3 Intersystem Crossing; 2.1.4 Ultrafast Reactivity; 2.2 Probing Ultrafast Dynamics: The Pump--Probe Principle; 2.2.1 Coherence; 2.2.2 Pump: Creation of a Wave Packet; 2.2.3 Probe: Projection onto a Final State, 2.2.4 Experimental Techniques2.3 What is Probed?; 2.3.1 The Final State; 2.3.2 Sample Averaging; References; 3 A Time-Resolved Probing Method: Photoionization; 3.1 Fundamentals; 3.1.1 The Final State; 3.1.2 Ionization Correlations; 3.2 Probing Non-Adiabatic Dynamics Through Photoionization; 3.2.1 Choosing a Pump--Probe Scheme; 3.3 Analyzing and Interpreting Experimental Results; 3.3.1 Ultrafast Dynamics Modeled by First Order Kinetics; 3.3.2 Time-Resolved Mass Spectrometry; 3.3.3 Time-Resolved Photoelectron Spectroscopy; References; Part II Theory, 4 Simulation of Time-Resolved Photoionization Signals4.1 Quantum Molecular Dynamics: The AIMS Method; 4.1.1 Electronic Structure; 4.1.2 The Nuclear Wave Function and Equations of Motion; 4.1.3 Non-Adiabatic Dynamics: Spawning New Basis Functions; 4.1.4 Conducting an AIMS Simulation; 4.2 Theoretical Framework for Signal Simulation; 4.2.1 The Electronic Photoionization Matrix Element; 4.2.2 Dyson Orbitals; 4.2.3 Simulation of Time-Resolved Photoelectron Spectra; References; 5 Simulation: The Norrish Type-I Reaction in Acetone; 5.1 Motivation; 5.2 Computational Details, 5.3 Results and Discussion5.3.1 Electronic State Populations; 5.3.2 Nuclear Dynamics; 5.3.3 Simulation of TRMS and TRPES Signals; 5.4 Conclusion; References; Part III Experiments; 6 Experimental Setups; 6.1 Femtolab Copenhagen; 6.1.1 Laser System; 6.1.2 The Time-of-Flight Spectrometer and Continuous Inlet System; 6.2 Molecular Photonics Group; 6.2.1 Laser System; 6.2.2 The Magnetic Bottle and Pulsed Inlet System; References; 7 Paracyclophanes I: [2+2]cycloaddition of Ethylenes; 7.1 Studying Bimolecular Reaction Dynamics with Femtosecond Time-Resolution; 7.2 Motivation; 7.3 Results, 7.3.1 Ab Initio Calculations7.3.2 Time-Resolved Photoelectron Spectra; 7.4 Discussion; 7.4.1 Pseudo-para-divinyl[2.2]paracyclophane (PARA-V); 7.4.2 Pseudo-gem-divinyl[2.2]paracyclophane (GEM-V); 7.5 Conclusion; References; 8 Paracyclophanes II: The Paternò-Büchi Reaction; 8.1 Motivation; 8.2 Results; 8.2.1 Computational Results; 8.2.2 Time-Resolved Photoelectron Spectra; 8.3 Discussion; 8.3.1 Pseudo-para-vinylformyl[2.2]paracyclophane (PARA-VF); 8.3.2 Pseudo-gem-vinylformyl[2.2]paracyclophane (GEM-VF); 8.4 Conclusion; References, 9 Probing Structural Dynamics by Interaction Between Chromophores, Rasmus Brogaard's thesis digs into the fundamental issue of how the shape of a molecules relates to its photochemical reactivity. This relation is drastically different from that of ground-state chemistry, since lifetimes of excited states are often comparable to or even shorter than the time scales of conformational changes. Combining theoretical and experimental efforts in femto-second time-resolved photoionization Rasmus Brogaard finds that a requirement for an efficient photochemical reaction is the prearrangement of the constituents in a reactive conformation. Furthermore, he is able to show that by exploiting a strong ionic interaction between two chromophores, a coherent molecular motion can be induced and probed in real-time. This way of using bichromophoric interactions provides a promising strategy for future research on conformational dynamics, Rasmus Brogaard's thesis digs into the fundamental issue of how the shape of a molecules relates to its photochemical reactivity. This relation is drastically different from that of ground-state chemistry, since lifetimes of excited states are often comparable to or even shorter than the time scales of conformational changes. Combining theoretical and experimental efforts in femto-second time-resolved photoionization Rasmus Brogaard finds that a requirement for an efficient photochemical reaction is the prearrangement of the constituents in a reactive conformation. Furthermore, he is able to show that by exploiting a strong ionic interaction between two chromophores, a coherent molecular motion can be induced and probed in real-time. This way of using bichromophoric interactions provides a promising strategy for future research on conformational dynamics. |
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Brogaard, Rasmus Y. aut, Molecular Conformation and Organic Photochemistry Time-resolved Photoionization Studies by Rasmus Y. Brogaard, Berlin, Heidelberg Springer Berlin Heidelberg 2012, Online-Ressource (XVI, 122 p. 50 illus., 19 illus. in color, digital), Text txt rdacontent, Computermedien c rdamedia, Online-Ressource cr rdacarrier, Springer Theses, Recognizing Outstanding Ph.D. Research, SpringerLink Bücher, Description based upon print version of record, Molecular Conformationand Organic Photochemistry; Supervisors' Foreword; Preface; Contents; Abbreviations; Part I Ultrafast Photochemistry; 1 Introduction; 1.1 Motivation: Molecular Conformation and Photochemistry; References; 2 Aspects and Investigation of Photochemical Dynamics; 2.1 Photochemical Reaction Mechanisms; 2.1.1 The Photochemical Funnel; 2.1.2 Non-Adiabatic Dynamics; 2.1.3 Intersystem Crossing; 2.1.4 Ultrafast Reactivity; 2.2 Probing Ultrafast Dynamics: The Pump--Probe Principle; 2.2.1 Coherence; 2.2.2 Pump: Creation of a Wave Packet; 2.2.3 Probe: Projection onto a Final State, 2.2.4 Experimental Techniques2.3 What is Probed?; 2.3.1 The Final State; 2.3.2 Sample Averaging; References; 3 A Time-Resolved Probing Method: Photoionization; 3.1 Fundamentals; 3.1.1 The Final State; 3.1.2 Ionization Correlations; 3.2 Probing Non-Adiabatic Dynamics Through Photoionization; 3.2.1 Choosing a Pump--Probe Scheme; 3.3 Analyzing and Interpreting Experimental Results; 3.3.1 Ultrafast Dynamics Modeled by First Order Kinetics; 3.3.2 Time-Resolved Mass Spectrometry; 3.3.3 Time-Resolved Photoelectron Spectroscopy; References; Part II Theory, 4 Simulation of Time-Resolved Photoionization Signals4.1 Quantum Molecular Dynamics: The AIMS Method; 4.1.1 Electronic Structure; 4.1.2 The Nuclear Wave Function and Equations of Motion; 4.1.3 Non-Adiabatic Dynamics: Spawning New Basis Functions; 4.1.4 Conducting an AIMS Simulation; 4.2 Theoretical Framework for Signal Simulation; 4.2.1 The Electronic Photoionization Matrix Element; 4.2.2 Dyson Orbitals; 4.2.3 Simulation of Time-Resolved Photoelectron Spectra; References; 5 Simulation: The Norrish Type-I Reaction in Acetone; 5.1 Motivation; 5.2 Computational Details, 5.3 Results and Discussion5.3.1 Electronic State Populations; 5.3.2 Nuclear Dynamics; 5.3.3 Simulation of TRMS and TRPES Signals; 5.4 Conclusion; References; Part III Experiments; 6 Experimental Setups; 6.1 Femtolab Copenhagen; 6.1.1 Laser System; 6.1.2 The Time-of-Flight Spectrometer and Continuous Inlet System; 6.2 Molecular Photonics Group; 6.2.1 Laser System; 6.2.2 The Magnetic Bottle and Pulsed Inlet System; References; 7 Paracyclophanes I: [2+2]cycloaddition of Ethylenes; 7.1 Studying Bimolecular Reaction Dynamics with Femtosecond Time-Resolution; 7.2 Motivation; 7.3 Results, 7.3.1 Ab Initio Calculations7.3.2 Time-Resolved Photoelectron Spectra; 7.4 Discussion; 7.4.1 Pseudo-para-divinyl[2.2]paracyclophane (PARA-V); 7.4.2 Pseudo-gem-divinyl[2.2]paracyclophane (GEM-V); 7.5 Conclusion; References; 8 Paracyclophanes II: The Paternò-Büchi Reaction; 8.1 Motivation; 8.2 Results; 8.2.1 Computational Results; 8.2.2 Time-Resolved Photoelectron Spectra; 8.3 Discussion; 8.3.1 Pseudo-para-vinylformyl[2.2]paracyclophane (PARA-VF); 8.3.2 Pseudo-gem-vinylformyl[2.2]paracyclophane (GEM-VF); 8.4 Conclusion; References, 9 Probing Structural Dynamics by Interaction Between Chromophores, Rasmus Brogaard's thesis digs into the fundamental issue of how the shape of a molecules relates to its photochemical reactivity. This relation is drastically different from that of ground-state chemistry, since lifetimes of excited states are often comparable to or even shorter than the time scales of conformational changes. Combining theoretical and experimental efforts in femto-second time-resolved photoionization Rasmus Brogaard finds that a requirement for an efficient photochemical reaction is the prearrangement of the constituents in a reactive conformation. Furthermore, he is able to show that by exploiting a strong ionic interaction between two chromophores, a coherent molecular motion can be induced and probed in real-time. This way of using bichromophoric interactions provides a promising strategy for future research on conformational dynamics, Rasmus Brogaard's thesis digs into the fundamental issue of how the shape of a molecules relates to its photochemical reactivity. This relation is drastically different from that of ground-state chemistry, since lifetimes of excited states are often comparable to or even shorter than the time scales of conformational changes. Combining theoretical and experimental efforts in femto-second time-resolved photoionization Rasmus Brogaard finds that a requirement for an efficient photochemical reaction is the prearrangement of the constituents in a reactive conformation. Furthermore, he is able to show that by exploiting a strong ionic interaction between two chromophores, a coherent molecular motion can be induced and probed in real-time. This way of using bichromophoric interactions provides a promising strategy for future research on conformational dynamics., Spectroscopy, Chemistry, Physical organic, Chemistry, s (DE-588)4043816-8 (DE-627)106208357 (DE-576)209057505 Organische Verbindungen gnd, s (DE-588)4174506-1 (DE-627)105371610 (DE-576)209957336 Fotoionisation gnd, DE-101, 9783642293801, Buchausg. u.d.T. 978-3-642-29380-1, https://doi.org/10.1007/978-3-642-29381-8 Verlag Volltext, http://dx.doi.org/10.1007/978-3-642-29381-8 Verlag Volltext, https://swbplus.bsz-bw.de/bsz366284193cov.jpg V:DE-576 X:springer image/jpeg 20140213092445 Cover, (DE-627)717377466, http://dx.doi.org/10.1007/978-3-642-29381-8 DE-Ch1, DE-Ch1 epn:3349717144 2012-06-04T13:39:43Z, DE-105 epn:3349717152 2018-03-13T10:52:09Z, http://dx.doi.org/10.1007/978-3-642-29381-8 Zum Online-Dokument DE-Zi4, DE-Zi4 epn:3349717195 2012-06-04T13:39:43Z, http://dx.doi.org/10.1007/978-3-642-29381-8 DE-520, DE-520 epn:334971725X 2012-06-04T13:39:43Z |
| spellingShingle |
Brogaard, Rasmus Y., Molecular Conformation and Organic Photochemistry: Time-resolved Photoionization Studies, Molecular Conformationand Organic Photochemistry; Supervisors' Foreword; Preface; Contents; Abbreviations; Part I Ultrafast Photochemistry; 1 Introduction; 1.1 Motivation: Molecular Conformation and Photochemistry; References; 2 Aspects and Investigation of Photochemical Dynamics; 2.1 Photochemical Reaction Mechanisms; 2.1.1 The Photochemical Funnel; 2.1.2 Non-Adiabatic Dynamics; 2.1.3 Intersystem Crossing; 2.1.4 Ultrafast Reactivity; 2.2 Probing Ultrafast Dynamics: The Pump--Probe Principle; 2.2.1 Coherence; 2.2.2 Pump: Creation of a Wave Packet; 2.2.3 Probe: Projection onto a Final State, 2.2.4 Experimental Techniques2.3 What is Probed?; 2.3.1 The Final State; 2.3.2 Sample Averaging; References; 3 A Time-Resolved Probing Method: Photoionization; 3.1 Fundamentals; 3.1.1 The Final State; 3.1.2 Ionization Correlations; 3.2 Probing Non-Adiabatic Dynamics Through Photoionization; 3.2.1 Choosing a Pump--Probe Scheme; 3.3 Analyzing and Interpreting Experimental Results; 3.3.1 Ultrafast Dynamics Modeled by First Order Kinetics; 3.3.2 Time-Resolved Mass Spectrometry; 3.3.3 Time-Resolved Photoelectron Spectroscopy; References; Part II Theory, 4 Simulation of Time-Resolved Photoionization Signals4.1 Quantum Molecular Dynamics: The AIMS Method; 4.1.1 Electronic Structure; 4.1.2 The Nuclear Wave Function and Equations of Motion; 4.1.3 Non-Adiabatic Dynamics: Spawning New Basis Functions; 4.1.4 Conducting an AIMS Simulation; 4.2 Theoretical Framework for Signal Simulation; 4.2.1 The Electronic Photoionization Matrix Element; 4.2.2 Dyson Orbitals; 4.2.3 Simulation of Time-Resolved Photoelectron Spectra; References; 5 Simulation: The Norrish Type-I Reaction in Acetone; 5.1 Motivation; 5.2 Computational Details, 5.3 Results and Discussion5.3.1 Electronic State Populations; 5.3.2 Nuclear Dynamics; 5.3.3 Simulation of TRMS and TRPES Signals; 5.4 Conclusion; References; Part III Experiments; 6 Experimental Setups; 6.1 Femtolab Copenhagen; 6.1.1 Laser System; 6.1.2 The Time-of-Flight Spectrometer and Continuous Inlet System; 6.2 Molecular Photonics Group; 6.2.1 Laser System; 6.2.2 The Magnetic Bottle and Pulsed Inlet System; References; 7 Paracyclophanes I: [2+2]cycloaddition of Ethylenes; 7.1 Studying Bimolecular Reaction Dynamics with Femtosecond Time-Resolution; 7.2 Motivation; 7.3 Results, 7.3.1 Ab Initio Calculations7.3.2 Time-Resolved Photoelectron Spectra; 7.4 Discussion; 7.4.1 Pseudo-para-divinyl[2.2]paracyclophane (PARA-V); 7.4.2 Pseudo-gem-divinyl[2.2]paracyclophane (GEM-V); 7.5 Conclusion; References; 8 Paracyclophanes II: The Paternò-Büchi Reaction; 8.1 Motivation; 8.2 Results; 8.2.1 Computational Results; 8.2.2 Time-Resolved Photoelectron Spectra; 8.3 Discussion; 8.3.1 Pseudo-para-vinylformyl[2.2]paracyclophane (PARA-VF); 8.3.2 Pseudo-gem-vinylformyl[2.2]paracyclophane (GEM-VF); 8.4 Conclusion; References, 9 Probing Structural Dynamics by Interaction Between Chromophores, Rasmus Brogaard's thesis digs into the fundamental issue of how the shape of a molecules relates to its photochemical reactivity. This relation is drastically different from that of ground-state chemistry, since lifetimes of excited states are often comparable to or even shorter than the time scales of conformational changes. Combining theoretical and experimental efforts in femto-second time-resolved photoionization Rasmus Brogaard finds that a requirement for an efficient photochemical reaction is the prearrangement of the constituents in a reactive conformation. Furthermore, he is able to show that by exploiting a strong ionic interaction between two chromophores, a coherent molecular motion can be induced and probed in real-time. This way of using bichromophoric interactions provides a promising strategy for future research on conformational dynamics, Rasmus Brogaard's thesis digs into the fundamental issue of how the shape of a molecules relates to its photochemical reactivity. This relation is drastically different from that of ground-state chemistry, since lifetimes of excited states are often comparable to or even shorter than the time scales of conformational changes. Combining theoretical and experimental efforts in femto-second time-resolved photoionization Rasmus Brogaard finds that a requirement for an efficient photochemical reaction is the prearrangement of the constituents in a reactive conformation. Furthermore, he is able to show that by exploiting a strong ionic interaction between two chromophores, a coherent molecular motion can be induced and probed in real-time. This way of using bichromophoric interactions provides a promising strategy for future research on conformational dynamics., Spectroscopy, Chemistry, Physical organic, Chemistry, Organische Verbindungen, Fotoionisation |
| swb_id_str |
366284193 |
| title |
Molecular Conformation and Organic Photochemistry: Time-resolved Photoionization Studies |
| title_auth |
Molecular Conformation and Organic Photochemistry Time-resolved Photoionization Studies |
| title_full |
Molecular Conformation and Organic Photochemistry Time-resolved Photoionization Studies by Rasmus Y. Brogaard |
| title_fullStr |
Molecular Conformation and Organic Photochemistry Time-resolved Photoionization Studies by Rasmus Y. Brogaard |
| title_full_unstemmed |
Molecular Conformation and Organic Photochemistry Time-resolved Photoionization Studies by Rasmus Y. Brogaard |
| title_short |
Molecular Conformation and Organic Photochemistry |
| title_sort |
molecular conformation and organic photochemistry time-resolved photoionization studies |
| title_sub |
Time-resolved Photoionization Studies |
| title_unstemmed |
Molecular Conformation and Organic Photochemistry: Time-resolved Photoionization Studies |
| topic |
Spectroscopy, Chemistry, Physical organic, Chemistry, Organische Verbindungen, Fotoionisation |
| topic_facet |
Spectroscopy, Chemistry, Physical organic, Chemistry, Organische Verbindungen, Fotoionisation |
| url |
https://doi.org/10.1007/978-3-642-29381-8, http://dx.doi.org/10.1007/978-3-642-29381-8, https://swbplus.bsz-bw.de/bsz366284193cov.jpg |
| work_keys_str_mv |
AT brogaardrasmusy molecularconformationandorganicphotochemistrytimeresolvedphotoionizationstudies |
