Theoretical aspects of chemical reactivity /
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 c...
Clasificación: | Libro Electrónico |
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Otros Autores: | |
Formato: | Electrónico eBook |
Idioma: | Inglés |
Publicado: |
Amsterdam ; Boston :
Elsevier,
2007.
|
Edición: | 1st ed. |
Colección: | Theoretical and computational chemistry ;
19. |
Temas: | |
Acceso en línea: | Texto completo Texto completo |
Tabla de Contenidos:
- Chapter 1. Chemical Reactivity and the Shape Function.
- Chapter 2. Density Functional Theory Models of Reactivity Based on an Energetic Criterion.
- Chapter 3. The Breakdown of the Maximum Hardness
- and Minimum Polarizability Principles for Nontotally
- Symmetric Vibrations.
- Chapter 4. Classification of Control Space Parameters for Topological Studies of Reactivity and Chemical Reactions.
- Chapter 5. Understanding and Using the Electron
- Localization Function (ELF).
- Chapter 6. Electronic Structure and Reactivity in Double of Rydberg Anions: Characterization of a Novel Kind of Electron Pair.
- Chapter 7. Using the Reactivity-Selectivity Descriptor & Dgr;<IT>f(r)</IT> in Organic Chemistry.
- Chapter 8. The Average Local Ionization Energy:
- Concepts and Applications.
- Chapter 9. The Electrophilicity Index in Organic Chemistry.
- Chapter 10. Electronic Structure and Reactivity of
- Aromatic Metal Clusters.
- Chapter 11. Small Gold Clusters Form Nonconventional
- Hydrogen Bonds X-H-Au: Gold-Water Clusters as Example.
- Chapter 12. Theoretical Design of Electronically Stabilized Molecules Containing Planar Tetracoordinate Carbons.
- Chapter 13. Chemical Reactivity Dynamics in Ground and Excited Electronic States.
- Chapter 14. Quantum Chemical Topology and Reactivity: A Comparative Static and Dynamic Study on a S<INF>N</INF>2 Reaction.
- Chapter 15. 1,4-Dihydropyridine Calcium Channel
- Blockers with Electronic Descriptors Produced by
- Quantum Chemical Topology.