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.
Table of Contents
1. Resultant Concepts in Information Theoretic Description of Molecular Electronic Structure 2. Conceptual DFT based reactivity descriptors and the associated electronic structure principles 3. Coupled-Cluster Theory and Chemical Reactivity 4. Chemical Reactivity of Variously Confined Electronic Systems 5. Dyson Orbitals and Chemical Bonding 6. Insight into the information of target-ion overlaps and their probability factors 7. Reaction Fragility" in monitoring/imaging atoms and bonds in reactions 8. New Perspectives to Minimum Magnetizability Principle 9. The Fukui Function 10. The Fukui Function: Part 2 11. Lessons from Maximum Hardness Principle 12. Electronegativity Equalization Principle new approaches and models for the study of Chemical Reactivity 13. Components of Density Functional Reactivity Theory Based Stabilization Energy: Descriptors for Thermodynamic and Kinetic Reactivity 14. Excited-state density functional theory 15. Conceptual Density Functional Theory for Studies of Metal Complexes 16. Chemical reactivity insights from the use of constrained methods. 17. The Diabatic Model of Intermediate Stabilization for Reaction Mechanism Analysis: A Link to Valence Bond and Marcus Theories 18. Bonding Evolution Theory. A Critical Analysis 19. Orbital-Based Population Analysis Methods 20. Charge transfer models beyond the parabolic Parr-Pearson equation 21. Multireference Quantum Chemistry 22. Chemical Reactivity within QM/MM 23. Application of the quantum theory of atoms in molecules in chemical reactivity