Tunnelling in molecules: nuclear quantum effects from bio to physical chemistry
Cover -- Preface -- Contents -- Chapter 1 Direct Observation of Tunnelling Reactions by Matrix Isolation Spectroscopy -- 1.1 Introduction -- 1.2 Description of Simple Mathematic Models for Tunnelling Computations -- 1.3 The Matrix Isolation Method: Creating the Conditions for Direct Observation of T...
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| Weitere Verfasser: | , |
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| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Cambridge
Royal Society of Chemistry, RSC
[2021]
|
| Schriftenreihe: | Theoretical and computational chemistry series
No. 18 |
| Schlagworte: | |
| Online-Zugang: | FHN01 UBM01 UER01 Volltext |
| Zusammenfassung: | Cover -- Preface -- Contents -- Chapter 1 Direct Observation of Tunnelling Reactions by Matrix Isolation Spectroscopy -- 1.1 Introduction -- 1.2 Description of Simple Mathematic Models for Tunnelling Computations -- 1.3 The Matrix Isolation Method: Creating the Conditions for Direct Observation of Tunnelling-driven Chemistry -- 1.4 Interpretation of Kinetic Decays Observed in Cryogenic Matrices -- 1.5 NIR and IR-induced Chemistry -- 1.6 Conformational Isomerizations by Tunnelling -- 1.7 Bond-breaking/Bond-forming H-atom Tunnelling (H-shifts) -- 1.8 Heavy-atom Tunnelling Author Contributions -- Acknowledgements -- References -- Chapter 2 Tunnelling Instability in Molecular Systems. An Exercise in Computational Chemistry Prediction Power -- 2.1 Introduction and Motivation -- 2.1.1 Stability in the Eye of the Beholder? -- 2.2 A Primer: Computational Design of an Impossible Molecule -- 2.3 Theoretical and Computational Digression -- 2.3.1 Quantum Tunnelling: Theoretical and Practical Considerations -- 2.3.2 Electronic Structure Methods and Methodological Challenges -- 2.4 Quantum Tunnelling Instability: Past and Future -- 2.4.1 Some Published Examples 2.4.1.1 Ozone -- 2.4.1.2 CMe5+ -- 2.4.1.3 Pericyclic Reactions -- 2.4.2 Some Unpublished Examples: Pericyclic Deazatation -- 2.5 Final Words -- Abbreviations -- References -- Chapter 3 Proton Tunnelling and Proton-coupled Electron Transfer in Biological Systems: Theory and Experimental Analysis -- 3.1 Introduction -- 3.2 Basic Rate Expressions and Time Scale Separations -- 3.2.1 Time Scale Separations -- 3.2.2 Rate Expression for Electronically Adiabatic and Vibrationally Non-adiabatic Proton Transfer with a Fixed Donor-Acceptor Distance |
| Beschreibung: | 1 Online-Ressource (xvi, 435 Seiten) Illustrationen, Diagramme |
| ISBN: | 9781839160370 9781839160387 |
| DOI: | 10.1039/9781839160370 |
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| 520 | 3 | |a Cover -- Preface -- Contents -- Chapter 1 Direct Observation of Tunnelling Reactions by Matrix Isolation Spectroscopy -- 1.1 Introduction -- 1.2 Description of Simple Mathematic Models for Tunnelling Computations -- 1.3 The Matrix Isolation Method: Creating the Conditions for Direct Observation of Tunnelling-driven Chemistry -- 1.4 Interpretation of Kinetic Decays Observed in Cryogenic Matrices -- 1.5 NIR and IR-induced Chemistry -- 1.6 Conformational Isomerizations by Tunnelling -- 1.7 Bond-breaking/Bond-forming H-atom Tunnelling (H-shifts) -- 1.8 Heavy-atom Tunnelling | |
| 520 | 3 | |a Author Contributions -- Acknowledgements -- References -- Chapter 2 Tunnelling Instability in Molecular Systems. An Exercise in Computational Chemistry Prediction Power -- 2.1 Introduction and Motivation -- 2.1.1 Stability in the Eye of the Beholder? -- 2.2 A Primer: Computational Design of an Impossible Molecule -- 2.3 Theoretical and Computational Digression -- 2.3.1 Quantum Tunnelling: Theoretical and Practical Considerations -- 2.3.2 Electronic Structure Methods and Methodological Challenges -- 2.4 Quantum Tunnelling Instability: Past and Future -- 2.4.1 Some Published Examples | |
| 520 | 3 | |a 2.4.1.1 Ozone -- 2.4.1.2 CMe5+ -- 2.4.1.3 Pericyclic Reactions -- 2.4.2 Some Unpublished Examples: Pericyclic Deazatation -- 2.5 Final Words -- Abbreviations -- References -- Chapter 3 Proton Tunnelling and Proton-coupled Electron Transfer in Biological Systems: Theory and Experimental Analysis -- 3.1 Introduction -- 3.2 Basic Rate Expressions and Time Scale Separations -- 3.2.1 Time Scale Separations -- 3.2.2 Rate Expression for Electronically Adiabatic and Vibrationally Non-adiabatic Proton Transfer with a Fixed Donor-Acceptor Distance | |
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| index_date | 2024-07-03T18:32:53Z |
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| isbn | 9781839160370 9781839160387 |
| language | English |
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| spelling | Tunnelling in molecules nuclear quantum effects from bio to physical chemistry edited by Johannes Kästner and Sebastian Kozuch Cambridge Royal Society of Chemistry, RSC [2021] 1 Online-Ressource (xvi, 435 Seiten) Illustrationen, Diagramme txt rdacontent c rdamedia cr rdacarrier Theoretical and computational chemistry series No. 18 Cover -- Preface -- Contents -- Chapter 1 Direct Observation of Tunnelling Reactions by Matrix Isolation Spectroscopy -- 1.1 Introduction -- 1.2 Description of Simple Mathematic Models for Tunnelling Computations -- 1.3 The Matrix Isolation Method: Creating the Conditions for Direct Observation of Tunnelling-driven Chemistry -- 1.4 Interpretation of Kinetic Decays Observed in Cryogenic Matrices -- 1.5 NIR and IR-induced Chemistry -- 1.6 Conformational Isomerizations by Tunnelling -- 1.7 Bond-breaking/Bond-forming H-atom Tunnelling (H-shifts) -- 1.8 Heavy-atom Tunnelling Author Contributions -- Acknowledgements -- References -- Chapter 2 Tunnelling Instability in Molecular Systems. An Exercise in Computational Chemistry Prediction Power -- 2.1 Introduction and Motivation -- 2.1.1 Stability in the Eye of the Beholder? -- 2.2 A Primer: Computational Design of an Impossible Molecule -- 2.3 Theoretical and Computational Digression -- 2.3.1 Quantum Tunnelling: Theoretical and Practical Considerations -- 2.3.2 Electronic Structure Methods and Methodological Challenges -- 2.4 Quantum Tunnelling Instability: Past and Future -- 2.4.1 Some Published Examples 2.4.1.1 Ozone -- 2.4.1.2 CMe5+ -- 2.4.1.3 Pericyclic Reactions -- 2.4.2 Some Unpublished Examples: Pericyclic Deazatation -- 2.5 Final Words -- Abbreviations -- References -- Chapter 3 Proton Tunnelling and Proton-coupled Electron Transfer in Biological Systems: Theory and Experimental Analysis -- 3.1 Introduction -- 3.2 Basic Rate Expressions and Time Scale Separations -- 3.2.1 Time Scale Separations -- 3.2.2 Rate Expression for Electronically Adiabatic and Vibrationally Non-adiabatic Proton Transfer with a Fixed Donor-Acceptor Distance Tunneleffekt (DE-588)4136216-0 gnd rswk-swf Molekülsystem (DE-588)4507233-4 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Tunneleffekt (DE-588)4136216-0 s Molekülsystem (DE-588)4507233-4 s DE-604 Kästner, Johannes 1978- (DE-588)129102512 edt Kozuch, Sebastian edt Erscheint auch als Druck-Ausgabe 978-1-78801-870-8 Theoretical and computational chemistry series No. 18 (DE-604)BV044273526 18 X:RSC https://doi.org/10.1039/9781839160370 Resolving-System URL des Erstveröffentlichers Volltext |
| spellingShingle | Tunnelling in molecules nuclear quantum effects from bio to physical chemistry Theoretical and computational chemistry series Tunneleffekt (DE-588)4136216-0 gnd Molekülsystem (DE-588)4507233-4 gnd |
| subject_GND | (DE-588)4136216-0 (DE-588)4507233-4 (DE-588)4143413-4 |
| title | Tunnelling in molecules nuclear quantum effects from bio to physical chemistry |
| title_auth | Tunnelling in molecules nuclear quantum effects from bio to physical chemistry |
| title_exact_search | Tunnelling in molecules nuclear quantum effects from bio to physical chemistry |
| title_exact_search_txtP | Tunnelling in molecules nuclear quantum effects from bio to physical chemistry |
| title_full | Tunnelling in molecules nuclear quantum effects from bio to physical chemistry edited by Johannes Kästner and Sebastian Kozuch |
| title_fullStr | Tunnelling in molecules nuclear quantum effects from bio to physical chemistry edited by Johannes Kästner and Sebastian Kozuch |
| title_full_unstemmed | Tunnelling in molecules nuclear quantum effects from bio to physical chemistry edited by Johannes Kästner and Sebastian Kozuch |
| title_short | Tunnelling in molecules |
| title_sort | tunnelling in molecules nuclear quantum effects from bio to physical chemistry |
| title_sub | nuclear quantum effects from bio to physical chemistry |
| topic | Tunneleffekt (DE-588)4136216-0 gnd Molekülsystem (DE-588)4507233-4 gnd |
| topic_facet | Tunneleffekt Molekülsystem Aufsatzsammlung |
| url | https://doi.org/10.1039/9781839160370 |
| volume_link | (DE-604)BV044273526 |
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