Understanding chemical reactivity has been the permanent concern of chemists from time immemorial. If we were able to understand it and express it quantitatively there would practically remain no unsolved mystery, and reactions would be fully predictable, with their products and rates and even side reactions. The beautiful developments of thermodynamics through the 19th century supplied us with the knowledge of the way a reactions progresses, and the statistical view initiated by Gibbs has progressively led to an unders tanding closer to the microscopic phenomena. But is was always evident to all that these advances still left our understanding of chemical reactivity far behind our empirical knowledge of the chemical reaction in its practically infinite variety. The advances of recent years in quantum chemistry and statistical mechanics, enhanced by the present availability of powerful and fast compu ters, are very fast changing this picture, and bringing us really close to a microscopic understanding of chemical equilibria, reaction rates, etc.... This is the reason why our Society encouraged a few years ago the initiative of Professor Savo Bratos who, with a group of French colleagues, prepared an impressive study on "Reactivite chimique en phase liquide", a prospective report which was jointly published by the Societe Fran
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Kluwer Academic Publishers Group
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Für höhere Schule und Studium
Für Beruf und Forschung
Research
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ISBN-13
978-0-306-42922-4 (9780306429224)
DOI
10.1007/978-1-4613-1023-5
Schweitzer Klassifikation
I - Experimental.- Techniques for Studying Fast Reactions in Liquids.- Advances in Femtosecond Optical Techniques: Recent Experimental Investigations in the Field of Reaction Dynamics.- Chemical Reactivity in Weak Charge-Transfer Complexes: Analysis of Induced far Infrared Profiles and Raman Scattering Profiles.- Kinetic Processes in Electrolyte Solutions in High Frequency Electric Fields.- Fast Techniques in Electrochemistry: Application To the Study of Chemical Reactivity.- In vivo N.M.R.- Study of the Acetonitrile-Water System in the One-Phase Pretransitional Region.- Effect of Electrostatic Interactions on Electron-Transfer Reactions.- Pulse Radiolysis Study of Aqueous Solution Reactivity of Transient Species of Biological Interest Reactions with Various Substrates.- Determination of Thermodynamic and Spectral Parameters of a Thermochromic Equilibrium by UV/Vis Spectroscopy in Different Solvents.- The Influence of the Solvents on the Electronic Spectra of Some Aromatic Molecules and their Dipole Moments in the Excited State. The Solvent Effects on the Aniline Electronic Band at 34,870 cm-1.- Fischer-Tropsch Synthesis in a Gas-Liquid-Solid Medium: Selectivities Induced by Phase Equilibria.- II - Theory: IIa - Quantum Studies.- The Role of Electronic Structure Calculation in Mechanistic Analysis of Electron Transfer Reactions in the Liquid Phase.- Adiabatic Electron-Ion Recombination in a Polar Solvent.- Liquid State Quantum Chemistry Application to Reactivity.- The Effect of Solvent Fluctuations in Electron Transfer Processes.- A Simple Description of the Intermolecular Proton Transfer by Tunnelling in Solutions.- Conformational Kinetics of Aliphatic Chains.- IIb - Statistical Mechanics Computer Simulation.- Theory of Association and Substitution Reactions.- Molecular Dynamics of Chemical Reactions in Solution.- Statistical Theory of Ionic Equilibrium of Water Basic Principles and Practical Realization.- Modeling Molecular Transformations in Solution.- Molecular Dynamics Simulations as a Tool for the Study of Chemical Physics and Chemical Kinetics: the Kinetics and Adsorption at a Liquid-Liquid Interface.- Molecular Dynamics Simulation of a Liquid-Liquid Interface.- Brownian Dynamics of Chemical Reactions.- Nonequilibrium Rate Processes.- III - Diffusion-Reaction Phenomena at or Near Equilibrium.- Intramolecular Electron Trains fer in the Liquid Phase.- Rate Constants of Reactions in the Liquid State: Present State of Kramers and Smoluchowski-Debye Models.- Encounter and Reaction Dynamics on the Potential of Mean Force.- Binary Reactions Occurring in the Process of Random Walks.- Effect of an External Electric Field on the Rate of Diffusion-Controlled Reactions.- Time Dependent Rate in Intramolecular Reactions with Conformational Changes.- Coupling Transport and Reactivity in the Liquid Phase: Evidence of a Space Dependent Chemical Rate Constant.- IV - Phenomena Far from Equilibrium.- Chemical Instabilities in a Non-Uniform Environment: Coupling between Hydrodynamic and Chemical Modes.- Spontaneous Breaking of Spatial Homogeneity in a Bistable Reactive System far from Equilibrium.- Stochastic Evolution of Inhomogeneous Chemical Systems.- An Experimental Study of the Behaviour of Chemical Systems far from Equilibrium.- Spectral Kinetics: Study of Complex Reactions by External Perturbations.- A Technique to Design Isothermal Oscillating Reactions in Aqueous Media.- Analysis of a Marangoni Effect of a Solute.- Experimental Study of a Bistable Photochemical Reaction in an Open Reactor.- Wave Propagation in the Belousov-Zhabotinskii Reaction, Involving Different Catalysts.- Chaotic Phenomena in an Enzyme Reaction under Electrical Constraints.- Thermodynamic Aspects of the Evolution of Self-Organized Systems.- Anomalous Stochastic Kinetics.- Kinetic Symmetries: some Hints.- Modelling in Chemical Dynamics.- V - Hydrodynamics, Chemical and Process Engineering.- Issues and Challenges in Chemical Engineering of Liquid Phase Reactions.- The Importance of the Second Law of Thermodynamics in Chemical Engineering.- Methods for the Macroscopic Simulation of Turbulent Reactive Media.- Mixing, Diffusion and Chemical Reaction of Liquids in a Vortex Field.- Reactive Flow in the Vicinity of Surfaces.- Prediction and Simulation of the Behaviour of Discrete Particles Transported by Turbulent Flows.- VI - Concluding Remarks.- Participants.
