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From Molecular Structure to Chemical Reactivity
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By
Luis Arnaut, Chemistry Department, University of Coimbra, Portugal
Sebastiao Formosinho, Chemistry Department, University of Coimbra, Portugal
Hugh Burrows, Chemistry Department, University of Coimbra, Portugal
Description
Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological
approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions:
atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides
the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated
experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational.
Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction
path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations.
A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some
of them described with sufficient detail and simplicity to be used in general chemistry and lab courses.
Audience
For students, researchers and practitioners in the field of kinetics
Contents
1. Introduction
Includes a historical perspective of chemical kinetics and basic physical-chemistry information (Boltzmann
distribution law, harmonic oscillator, equilibrium constants, etc).
2. Reaction rate laws
Definition. Factors that
influence the rates (nature of the reactants, concentration of the reactants, temperature, light, catalysts, medium).
3. Experimental
methods
Conventional analytical techniques, including procedures for their application in examples of first and second order
reactions, complex reactions, and enzyme catalysis. Fast reaction methods, including relaxation techniques, stopped flow, NMR, flash
photolysis, single photon counting, time-resolved photoacoustic calorimetry, femtochemistry. Most of these techniques are illustrated
with data collected in the authors? labs.
4. Rate constants and reaction orders
First, second and zero-order reactions,
complex reaction mechanisms (parallel, consecutive and reversible reactions), methods to solve kinetic equations (Laplace transforms,
matrix, Runge-Kutta, Markov chain, Monte Carlo), simplification of reaction mechanisms (isolation method, pre-equilibrium approximation,
steady-state hypothesis).
5. Collisions and molecular dynamics
Simple collisions theory, reaction cross-sections, classical
trajectories, avoided crossings in potential energy surfaces, molecular dynamics.
6. Reactivity in thermalized systems
Transition-state theory, including semi-classical treatments of zero-point energy and tunnelling. Intersecting-state model.
7.
Structure-Reactivity Relationships
Linear and quadratic free-energy relationships, Bronsted, Hammett and Taft relationships.
Hammond postulate, reactivity-selectivity principle, Ritchie equation.
8.Unimolecular Reactions
Lindemann, Hinshelwood
and RRKM approaches.
9. Reaction in solution
Solvent effects, diffusion control, reactivity control in solution (internal
pressure, ionic strength, hydrostatic pressure).
10. Reactions in surfaces
Adsorption, Adsorption isotherms with or
without dissociation. Competitive adsorption. Multilayer adsorption. Bimolecular reactions in surfaces. Velocity of adsorption and desorption.
Velocity of reaction of adsorbed species.
11. Nucleophilic substitution reactions
SN1 and SN2 reactions. Langford-Gray
classification. Methyl transfers in the gas phase and in solution. Shaik-Pross correlation diagrams.
12. Chain reactions
Halogen – molecular hydrogen reactions. Pyrolysis. Combustion and explosions.
13. Acid-base catalysis and proton-transfer reactions
Mechanisms (Arrhenius and van't Hoff intermediates). Specific and general acid-base catalysis. Catalytic activity and acid-base strength.
Salt effects. Acidity functions. Proton transfer reactions (Eigen mechanism, carbon acids and bases, solvent effects, kinetic isotope
effects).
14. Enzyme catalysis
Michaelis-Menten mechanism, competition and inhibition, pH and temperature effects.
Molecular models of enzyme catalysis.
15. Transitions between electronic states
Golden-Rule of quantum mechanics. Franck-Condon
factors. Radiationless transitions. Electronic coupling.
16. Electron transfers
Self-exchange reactions. Marcus theory
and ISM. Spin and distance dependence of nonadiabatic electron transfers. Inverted regions. Electron transfers in proteins. Electrochemistry.
17. Fractals, chaos and oscillatory reactions.
| Bibliographic details |
Hardbound, 562 pages, publication date: DEC-2006
ISBN-13: 978-0-444-52186-6
ISBN-10: 0-444-52186-0
Imprint: ELSEVIER
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| Price and Ordering |
Price:
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USD 195
EUR 138.95
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Last update: 5 Sep 2009
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