1. Synthesis Meets Theory: Past, Present and Future of Rational Chemistry
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Mauro Fianchini
Abstract
Chemical synthesis has its roots in the empirical approach of alchemy. Nonetheless, the birth of the scientific method, the technical and technological advances (exploiting revolutionary discoveries in physics) and the improved management and sharing of growing databases greatly contributed to the evolution of chemistry from an esoteric ground into a mature scientific discipline during these last 400 years. Furthermore, thanks to the evolution of computational resources, platforms and media in the last 40 years, theoretical chemistry has added to the puzzle the final missing tile in the process of “rationalizing” chemistry. The use of mathematical models of chemical properties, behaviors and reactivities is nowadays ubiquitous in literature. Theoretical chemistry has been successful in the difficult task of complementing and explaining synthetic results and providing rigorous insights when these are otherwise unattainable by experiment. The first part of this review walks the reader through a concise historical overview on the evolution of the “model” in chemistry. Salient milestones have been highlighted and briefly discussed. The second part focuses more on the general description of recent state-ofthe- art computational techniques currently used worldwide by chemists to produce synergistic models between theory and experiment. Each section is complemented by key-examples taken from the literature that illustrate the application of the technique discussed therein.
Abstract
Chemical synthesis has its roots in the empirical approach of alchemy. Nonetheless, the birth of the scientific method, the technical and technological advances (exploiting revolutionary discoveries in physics) and the improved management and sharing of growing databases greatly contributed to the evolution of chemistry from an esoteric ground into a mature scientific discipline during these last 400 years. Furthermore, thanks to the evolution of computational resources, platforms and media in the last 40 years, theoretical chemistry has added to the puzzle the final missing tile in the process of “rationalizing” chemistry. The use of mathematical models of chemical properties, behaviors and reactivities is nowadays ubiquitous in literature. Theoretical chemistry has been successful in the difficult task of complementing and explaining synthetic results and providing rigorous insights when these are otherwise unattainable by experiment. The first part of this review walks the reader through a concise historical overview on the evolution of the “model” in chemistry. Salient milestones have been highlighted and briefly discussed. The second part focuses more on the general description of recent state-ofthe- art computational techniques currently used worldwide by chemists to produce synergistic models between theory and experiment. Each section is complemented by key-examples taken from the literature that illustrate the application of the technique discussed therein.
Chapters in this book
- Frontmatter I
- Preface V
- Contents VII
- List of Contributing Authors XIII
- 1. Synthesis Meets Theory: Past, Present and Future of Rational Chemistry 1
- 2. Close Contacts at the interface: Experimental-computational synergies for solving complexity problems 53
- 3. The Halogen bond: Nature and Applications 81
- 4. Effect of protonation, composition and isomerism on the redox properties and Electron (de)localization of classical polyoxometalates 107
- 5. Modeling of Azobenzene-Based Compounds 135
- 6. Gas-Phase High-Resolution molecular spectroscopy for Lav molecules 153
- 7. Computer Analysis of Potentiometric data of complexes formation in the Solution 177
- 8. Reactive Extraction at Liquid–Liquid Systems 195
- 9. Membrane Processes 231
- 10. The Problem of fouling in submerged membrane bioreactors – Model Validation and experimental evidence 261
- 11. Applicability of DFT model in reactive distillation 283
- Index 309
Chapters in this book
- Frontmatter I
- Preface V
- Contents VII
- List of Contributing Authors XIII
- 1. Synthesis Meets Theory: Past, Present and Future of Rational Chemistry 1
- 2. Close Contacts at the interface: Experimental-computational synergies for solving complexity problems 53
- 3. The Halogen bond: Nature and Applications 81
- 4. Effect of protonation, composition and isomerism on the redox properties and Electron (de)localization of classical polyoxometalates 107
- 5. Modeling of Azobenzene-Based Compounds 135
- 6. Gas-Phase High-Resolution molecular spectroscopy for Lav molecules 153
- 7. Computer Analysis of Potentiometric data of complexes formation in the Solution 177
- 8. Reactive Extraction at Liquid–Liquid Systems 195
- 9. Membrane Processes 231
- 10. The Problem of fouling in submerged membrane bioreactors – Model Validation and experimental evidence 261
- 11. Applicability of DFT model in reactive distillation 283
- Index 309
