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...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Toro-Labb�e, Alejandro
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam ; Boston : Elsevier, 2007.
Edición:1st ed.
Colección:Theoretical and computational chemistry ; 19.
Temas:
Reactivity (Chemistry)
Chemistry, Physical and theoretical.
Chemistry, Physical
R�eactivit�e (Chimie)
Chimie physique et th�eorique.
physical chemistry.
SCIENCE > Chemistry > Physical & Theoretical.
Reaktivit�at
Theoretische Chemie
Acceso en línea:Texto completo
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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.

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