The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity.
Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed.
Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work.
1. Introduction to Chemical Reactivity - p. xvii 2. Chapter 1. Applications of the quantum theory of atoms in molecules in chemical reactivity - p. 1 3. Chapter 2. Exploring chemical space with alchemical derivatives - p. 15 4. Abstract - p. 15 5. 2.1 Introduction - p. 15 6. 2.2 Theoretical background and methodology - p. 17 7. 2.3 Applications - p. 33 8. 2.4 Conclusions - p. 53 9. References - p. 54 10. Chapter 3. Quantum chemical descriptors as a modeling framework for large biological structures - p. 59 11. Chapter 4. Quantum chemical reactivity, mutations, and reality: narrative essay - p. 89 12. Chapter 5. Volume-based thermodynamics approach in the context of solid-state chemical reactivity analysis - p. 123 13. Chapter 6. Predicting reactivity with a general-purpose reactivity indicator - p. 159 14. Chapter 7. Components of density functional reactivity theory-based stabilization energy: descriptors for thermodynamic and kinetic reactivity - p. 181 15. Abstract - p. 181 16. Acknowledgements - p. 181 17. 7.1 Introduction - p. 181 18. 7.2 Theoretical background - p. 182 19. 7.3 Parr and Pearson equation, its modification, and utility - p. 193 20. 7.4 Modifications and recent applications of DFRT-based comprehensive decomposition analysis of stabilization energy (CDASE) scheme - p. 194 21. 7.5 Conclusions - p. 220 22. 7.6 Future directions - p. 221 23. References - p. 222 24. Chapter 8. Electronegativity equalization principle: new approaches and models for the study of chemical reactivity - p. 227 25. Chapter 9. Electrophilic aromatic substitution: from isolated reactant approaches to chemical reactivity in solvent - p. 243 26. Lessons from the maximum hardness principle - p. 277 27. Chapter 11. Electron density to analyze acids and bases of Lewis: computational tools - p. 313 28. Chapter 12. Phase modeling of donor–acceptor systems, continuity relations, and resultant entropy/information descriptors - p. 335 29. Chapter 13. Understanding odd-electron halogen bonding in the light of chemical reactivity indices - p. 363 30. Chapter 14. Using conceptual DFT for studies of metal complexes: some interesting examples - p. 383 31. Chapter 15. Noniterative solvation energy method based on atomic charges - p. 399 32. Chapter 16. Chemical reactivity in confined environment - p. 431 33. Chapter 17. Structure prediction using reactivity descriptors - p. 449 34. Index - p. 463
The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity.
Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed.
Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work.
1. Introduction to Chemical Reactivity - p. xvii 2. Chapter 1. Applications of the quantum theory of atoms in molecules in chemical reactivity - p. 1 3. Chapter 2. Exploring chemical space with alchemical derivatives - p. 15 4. Abstract - p. 15 5. 2.1 Introduction - p. 15 6. 2.2 Theoretical background and methodology - p. 17 7. 2.3 Applications - p. 33 8. 2.4 Conclusions - p. 53 9. References - p. 54 10. Chapter 3. Quantum chemical descriptors as a modeling framework for large biological structures - p. 59 11. Chapter 4. Quantum chemical reactivity, mutations, and reality: narrative essay - p. 89 12. Chapter 5. Volume-based thermodynamics approach in the context of solid-state chemical reactivity analysis - p. 123 13. Chapter 6. Predicting reactivity with a general-purpose reactivity indicator - p. 159 14. Chapter 7. Components of density functional reactivity theory-based stabilization energy: descriptors for thermodynamic and kinetic reactivity - p. 181 15. Abstract - p. 181 16. Acknowledgements - p. 181 17. 7.1 Introduction - p. 181 18. 7.2 Theoretical background - p. 182 19. 7.3 Parr and Pearson equation, its modification, and utility - p. 193 20. 7.4 Modifications and recent applications of DFRT-based comprehensive decomposition analysis of stabilization energy (CDASE) scheme - p. 194 21. 7.5 Conclusions - p. 220 22. 7.6 Future directions - p. 221 23. References - p. 222 24. Chapter 8. Electronegativity equalization principle: new approaches and models for the study of chemical reactivity - p. 227 25. Chapter 9. Electrophilic aromatic substitution: from isolated reactant approaches to chemical reactivity in solvent - p. 243 26. Lessons from the maximum hardness principle - p. 277 27. Chapter 11. Electron density to analyze acids and bases of Lewis: computational tools - p. 313 28. Chapter 12. Phase modeling of donor–acceptor systems, continuity relations, and resultant entropy/information descriptors - p. 335 29. Chapter 13. Understanding odd-electron halogen bonding in the light of chemical reactivity indices - p. 363 30. Chapter 14. Using conceptual DFT for studies of metal complexes: some interesting examples - p. 383 31. Chapter 15. Noniterative solvation energy method based on atomic charges - p. 399 32. Chapter 16. Chemical reactivity in confined environment - p. 431 33. Chapter 17. Structure prediction using reactivity descriptors - p. 449 34. Index - p. 463
