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. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.
Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.
Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis.
1. Introduction to Chemical Reactivity - p. Page vii 2. List of Illustrations - p. Page xi 3. List of Tables - p. Page xii 4. Chapter 1 : The importance of correlation in the molecular orbital picture - p. Page xii 5. Chapter 2 : Dyson orbitals and chemical bonding - p. Page 23 6. Chapter 3 : Coupled-cluster theory and chemical reactivity - p. Page 59 7. Chapter 4 : New developments in the Interacting Quantum Atoms (IQA) approach - p. Page 79 8. Chapter 5 : Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT - p. Page 110 9. Chapter 6 : Electron-density-based analysis and electron density functional theory (DFT) methods - p. Page 168 10. Chapter 7 : Information-theoretic concepts in theory of electronic structure and chemical reactivity - p. Page 195 11. Chapter 8 : Excited-state density functional theory - p. Page 244 12. Chapter 9 : Reaction fragility method: monitoring evolution of atoms and bonds on a reaction path - p. Page 260 13. Chapter 10 : Looking behind the scenes of Grubbs catalysis with the Unified Reaction Valley Approach - p. Page 295 14. Chapter 11 : The diabatic model of intermediate stabilization for reaction mechanism analysis: a link to valence bond and Marcus theories - p. Page 337 15. Chapter 12 : Main concepts and applications of DFTB approach - p. Page 372 16. Chapter 13 : Chemical reactivity insights from the use of constrained methods - p. Page 403 17. Chapter 14 : On the analysis of the Fukui function - p. Page 420 18. Chapter 15 : Analytic calculation of Fukui functions and related reactivity descriptors - p. Page 430 19. Chapter 16 : New insights from a bonding evolution theory based on the topological analysis of the electron localization function - p. Page 461 20. Chapter 17 : Experimental quantum chemistry and chemical reactivity - p. Page 476 21. Chapter 18 : Quantum similarity description of a unique classical and quantum QSPR algorithm in molecular spaces: the connection with Boolean hypercubes, algorithmic intelligence, and Gödel's incompleteness theorems - p. Page 499 22. Index - p. Page 563
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. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.
Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.
Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis.
1. Introduction to Chemical Reactivity - p. Page vii 2. List of Illustrations - p. Page xi 3. List of Tables - p. Page xii 4. Chapter 1 : The importance of correlation in the molecular orbital picture - p. Page xii 5. Chapter 2 : Dyson orbitals and chemical bonding - p. Page 23 6. Chapter 3 : Coupled-cluster theory and chemical reactivity - p. Page 59 7. Chapter 4 : New developments in the Interacting Quantum Atoms (IQA) approach - p. Page 79 8. Chapter 5 : Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT - p. Page 110 9. Chapter 6 : Electron-density-based analysis and electron density functional theory (DFT) methods - p. Page 168 10. Chapter 7 : Information-theoretic concepts in theory of electronic structure and chemical reactivity - p. Page 195 11. Chapter 8 : Excited-state density functional theory - p. Page 244 12. Chapter 9 : Reaction fragility method: monitoring evolution of atoms and bonds on a reaction path - p. Page 260 13. Chapter 10 : Looking behind the scenes of Grubbs catalysis with the Unified Reaction Valley Approach - p. Page 295 14. Chapter 11 : The diabatic model of intermediate stabilization for reaction mechanism analysis: a link to valence bond and Marcus theories - p. Page 337 15. Chapter 12 : Main concepts and applications of DFTB approach - p. Page 372 16. Chapter 13 : Chemical reactivity insights from the use of constrained methods - p. Page 403 17. Chapter 14 : On the analysis of the Fukui function - p. Page 420 18. Chapter 15 : Analytic calculation of Fukui functions and related reactivity descriptors - p. Page 430 19. Chapter 16 : New insights from a bonding evolution theory based on the topological analysis of the electron localization function - p. Page 461 20. Chapter 17 : Experimental quantum chemistry and chemical reactivity - p. Page 476 21. Chapter 18 : Quantum similarity description of a unique classical and quantum QSPR algorithm in molecular spaces: the connection with Boolean hypercubes, algorithmic intelligence, and Gödel's incompleteness theorems - p. Page 499 22. Index - p. Page 563
