Molecules in Physics, Chemistry, and Biology: Electronic Structure and Chemical Reactivity

ISBN-13: 9789401077835 / Angielski / Miękka / 2011 / 460 str.

J. Maruani

Opis

Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences

Recenzje

`The book merits a place in any Science Library and I recommend it to anyone who shares the obvious fascination of the writers with molecules and accepts that molecular properties are often best described with the aid of mathematical expressions.'
M. Godfrey, Journal of Electroanalytical Chemistry, 269 (1989)
`... provide a panoramic view of the status and potential of molecular sciences at the end of the nineteen eighties. This four-volume set ... represents a great value for any scientific library or private collections. creating a broad-based and rich mini-series on molecular sciences.'
Structural Chemistry, 1:5

Spis treści

Density Functions and Electronic Structure.- The Molecule as a Many-Electron System: Electron Densities and Molecular Properties.- 1. Introduction.- 2. Electron Density Functions.- 3. Electronic Properties — Response.- 4. Static Response to Uniform Fields.- 5. Spin-Dependent Properties.- 6. Dynamic Response and Related Properties.- 7. Conclusion.- References.- Analysis of the Electronic Density as a Support of the Concepts of Empirical Structural Chemistry.- 1. Introduction.- 2. Partitioning of the Electronic Density.- 3. Results and Discussion.- 4. Atoms and Functional Groups.- Acknowledgements.- References.- Molecules as Ensembles of Modified Atoms.- 1. Introduction.- 2. Modified Atoms in Molecules.- 3. Conclusion.- Acknowledgements.- References.- The Physical Basis of the Lewis Electron Pair Model.- I. The Challenge and Lewis Model.- II. Properties of Density and Density Difference Functions.- III. The Localization of Electrons.- IV. The Laplacian of the Charge Density as a Basis for the Lewis Model.- V. Summary and Conclusions.- Dedication.- References.- The Chemical Bond and Model Exchange-Correlation Potentials.- 1. Introduction.- 2. The Hohenburg-Kohn Theorem and the Kohn-Sham Method.- 3. The Kinetic Energy Functional.- 4. The Exchange-Correlation Functional.- 5. Application to Chemical Systems.- 6. Problems and Prospects.- References.- Study of Chemical Bonding in Molecules: The Interest of Polarised Neutron Diffraction.- 1. Introduction.- 2. Polarised Neutron Diffraction.- 3. 3d Transition Metal Complexes.- 4. Organic Free Radicals.- 5. Conclusion.- References.- A Valence Concept for Molecular Structure and Reactions.- 1. Historical Survey.- 2. Valence Index.- 3. Normal Valence versus Sub- and Hypervalence.- 4. Subvalence.- 5. Hypervalence.- 6. Geometry Changes.- Acknowledgements.- References.- Structure and Reactivity of Organic Compounds.- On the Role of the Orbital Interaction Concept in the Interpretation of Organic Free Radical Structures and Reactivities.- 1. Introduction.- 2. Theoretical Aspects.- 3. Interpretation of Free-Radical Reactivities.- 4. A Quantitative PMO Analysis.- 5. Conclusion.- References.- Theoretical Studies on the Reactions of Free Radicals.- 1. Introduction.- 2. Thermolysis of Azoalkanes.- 3. Bimolecular Radical Combinations.- 4. Disproportionations.- 5. Conclusion.- References.- Thermochemistry and Kinetics of Ionic and Radical Reactions in the Gas Phase.- 1. Introduction.- 2. The Concept of Stabilization Energy.- 3. Thermochemistry and Kinetics of Elementary Processes.- 4. Rate Constant Calculations in Transition State Theory.- 5. Conclusions.- Acknowledgement.- References.- Hydrocarbon Radical Cations in Condensed Phases.- 1. Introduction.- 2. Generation and Stabilization of Radical Cations.- 3. Experimental Results.- 4. Theoretical Calculations.- Acknowledgements.- References.- Recent Developments in Calixarenes and their Properties.- 1. Introduction.- 2. Synthesis of Calixarenes.- 3. Chemical Transformations of Calixarenes.- 4. Conformational Properties.- 5. Inclusion Complexes.- 6. Other Types of Calixarenes and Parent Molecules.- 7. Miscellaneous.- 8. Conclusion.- References.- Theoretical Approaches to Chemical Reactions.- The Reaction-Rate Approach in Physics, Chemistry, and Biology.- 1. Introduction.- 2. General Theory.- 3. Applications to Gas-Phase Reactions.- 4. Applications to Dense-Phase Reactions.- References.- A Theoretical Study of the Unimolecular Dissociation of Diborane.- 1. Introduction.- 2. Methods.- 3. Calculations.- 4. Summary of Results.- Acknowledgements.- References.- Mode Selective Biomolecular Reactions.- 1. Introduction: Why Mode Selective Chemical Reactions?.- 2. Hydrogen Atom plus Diatomic Molecule Reactions.- 3. Elementary Hydrogen Transfer Reactions.- 4. Conclusions.- Acknowledgements.- References.- An Overview of the Theory of Chemical Reactions and Reactivity in Enzymes and Solutions.- 1. Introduction.- 2. Theory.- 3. Molecular Dynamics and Statistics of Reacting Systems.- 4. Conclusions and Perspectives.- References.