Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices.Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice.
1. Title of Book - p. i 2. Cover image - p. i 3. Title page - p. ii 4. Table of Contents - p. iii 5. Copyright - p. iii 6. Dedication - p. iii 7. Contributors - p. xiii 8. Authors’ biographies - p. xix 9. Editor's biography - p. xliii 10. Preface - p. xlvii 11. 1. Computational chemistry: Studying the properties and behaviours of molecules - p. 1 12. 2. Green chemistry: Chemistry working for sustainability - p. 41 13. 3. State-of-the-art of computational green chemistry in leading universities in Russia - p. 55 14. 4. Design of dyes for energy transformation: From the interaction with biological systems to application in solar cells - p. 79 15. 5. Computational studies of ruthenium and iridium complexes for energy sciences and progress on greener alternatives - p. 115 16. 6. Downscaling an open quantum system: An atomistic approach applied to photovoltaics - p. 147 17. 7. Calculation of potential energy surfaces with quantum Monte Carlo as a useful tool for the design of green chemical syntheses: The HOCO radical test case - p. 183 18. 8. Green chemistry approaches to the synthesis of pyrazoline steroid derivatives and their theoretical DFT characterization - p. 205 19. 9. Computational design of cutin derivative bio-materials from fatty acids - p. 215 20. 10. Reducing undesirable products: Computational chemistry guiding the experiments - p. 245 21. 11. Multiscale strategies for describing environment effects: From solvents to biomatrices - p. 263 22. 12. Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents - p. 288 23. 13. Computational chemistry and the study and design of catalysts - p. 299 24. 14. Catalysis as an effective tool of green chemistry: Novel electrodynamic and quantum chemical computational approaches to catalytic processes modelling - p. 333 25. 15. Modelling the physical properties of environmentally friendly optical magnetic switches: DFT and TD-DFT - p. 355 26. 16. Frontiers in green radiochemistry: New optimized quantum approach to laser separation of isotopes and transmutation of radioactive waste - p. 385 27. 17. Clay minerals as filters of drug compounds for green chemistry applications - p. 403 28. 18. Therapeutically valuable bioactive extracts from Mediterranean plants: Green technologies and molecular modelling for a viable endeavour - p. 425 29. Index - p. 449
Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices.Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice.
1. Title of Book - p. i 2. Cover image - p. i 3. Title page - p. ii 4. Table of Contents - p. iii 5. Copyright - p. iii 6. Dedication - p. iii 7. Contributors - p. xiii 8. Authors’ biographies - p. xix 9. Editor's biography - p. xliii 10. Preface - p. xlvii 11. 1. Computational chemistry: Studying the properties and behaviours of molecules - p. 1 12. 2. Green chemistry: Chemistry working for sustainability - p. 41 13. 3. State-of-the-art of computational green chemistry in leading universities in Russia - p. 55 14. 4. Design of dyes for energy transformation: From the interaction with biological systems to application in solar cells - p. 79 15. 5. Computational studies of ruthenium and iridium complexes for energy sciences and progress on greener alternatives - p. 115 16. 6. Downscaling an open quantum system: An atomistic approach applied to photovoltaics - p. 147 17. 7. Calculation of potential energy surfaces with quantum Monte Carlo as a useful tool for the design of green chemical syntheses: The HOCO radical test case - p. 183 18. 8. Green chemistry approaches to the synthesis of pyrazoline steroid derivatives and their theoretical DFT characterization - p. 205 19. 9. Computational design of cutin derivative bio-materials from fatty acids - p. 215 20. 10. Reducing undesirable products: Computational chemistry guiding the experiments - p. 245 21. 11. Multiscale strategies for describing environment effects: From solvents to biomatrices - p. 263 22. 12. Computer simulation applied to structural analysis and experimental applications of natural deep eutectic solvents - p. 288 23. 13. Computational chemistry and the study and design of catalysts - p. 299 24. 14. Catalysis as an effective tool of green chemistry: Novel electrodynamic and quantum chemical computational approaches to catalytic processes modelling - p. 333 25. 15. Modelling the physical properties of environmentally friendly optical magnetic switches: DFT and TD-DFT - p. 355 26. 16. Frontiers in green radiochemistry: New optimized quantum approach to laser separation of isotopes and transmutation of radioactive waste - p. 385 27. 17. Clay minerals as filters of drug compounds for green chemistry applications - p. 403 28. 18. Therapeutically valuable bioactive extracts from Mediterranean plants: Green technologies and molecular modelling for a viable endeavour - p. 425 29. Index - p. 449
