Details

Autor(en) / Beteiligte

• Toro-Labbé, Alejandro

Titel

Theoretical aspects of chemical reactivity [electronic resource]

Link zum Volltext

• Elsevier Books AutoHoldings

Beschreibungen/Notizen

• Includes index.
• Front Cover; Title Page; Copyright Page; Table of Contents; Preface; Chapter 1 Chemical reactivity and the shape function; Abstract; 1. Introduction; 2. Basics: The shape function as a carrier of information; 3. The shape function as a primer for reactivity descriptors and its use in a conceptual shape function theory; 4. Applications; 5. Conclusions; Acknowledgements; References; Chapter 2 Density functional theory models of reactivity based on an energetic criterion; Abstract; 1. Introduction; 2. Electronegativity and related quantities; 3. Interactions with nuclei; 4. Concluding remarks
• AcknowledgementsReferences; Chapter 3 The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations; Abstract; 1. Introduction; 2. The maximum hardness and the minimum polarizability principles; 3. Breakdown of the MHP and MPP for nontotally symmetric vibrations: some examples; 4. Breakdown of the MHP and the PJT; 5. Diagonalization of the polarizability and the hardness Hessian matrix with respect to the vibrational normal coordinates; 6. Simple rules to predict without calculations the existence of vibrational modes that break the MPP
• 7. Breakdown of the GMPP as an indicator of the most aromatic center8. Conclusions; Acknowledgments; References; Chapter 4 Classification of control space parameters for topological studies of reactivity and chemical reactions; Abstract; 1. Introduction; 2. An overview of the mathematical background; 3. Applications to chemical reactions and reactivity; 4. Conclusion; References; Chapter 5 Understanding and using the electron localization function; 1. Introduction; 2. ELF developments; 3. Some applications; 4. Conclusions and outlook; Acknowledgements; References and notes
• Chapter 6 Electronic structure and reactivity in double Rydberg anions: characterization of a novel kind of electron pairAbstract; 1. Introduction; 2. Theory; 3. Results and discussion; 4. Conclusions; Acknowledgments; References; Chapter 7 Using the reactivity-selectivity descriptor Δf(r) in organic chemistry; 1. Introduction; 2. Theoretical background; 3. Computational details; 4. Applications; 5. Concluding remarks; Acknowledgements; References; Chapter 8 The average local ionization energy: concepts and applications; 1. Orbital ionization energies; 2. Local ionization energies
• 3. &Imacr(r) and atomic shell structure; 4. Ī (r) and electronegativity; 5. Ī (r) and molecular reactivity towards electrophiles; 6. Ī (r) and bond, radical characterization; 7. Ī (r) and polarizability; 8. The present, the future; References; Chapter 9 The electrophilicity index in organic chemistry; Abstract; 1. Introduction; 2. Model equations; 3. Polar cycloaddition reactions; 4. Empirical relationships between electrophilicity and rate coefficients; 5. Substituent effects on electrophilicity. The electronic contribution to the σp parameter of the Hammett equation
• 6. The philicity concept in the chemistry of carbenes
• Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. Contributions have been made by a number of leaders in the field covering theoretical developments to applications in molecular systems and clusters. With an increase in the use of reactivity descriptors, and fundamental theoretical aspects becoming more challenging, this volume serves as an interesting overview where traditional concepts are revisited and explored from new viewpoints, and new varieties of reactivity descriptors a
• English