Chemical Kinetics

Chemical Kinetics

From Molecular Structure to Chemical Reactivity

2nd Edition - June 22, 2021

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  • Author: Luis Arnaut
  • eBook ISBN: 9780444640406
  • Paperback ISBN: 9780444640390

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Description

Chemical Kinetics: From Molecular Structure to Chemical Reactivity, Second Edition, explains how molecular structures change with time. It offers a comprehensive and coherent coverage of the rates of chemical transformations. The book is written for both undergraduate chemistry students, and for the specialist. The newcomer will find the fundamental concepts, the simple experiments, and the underlying theories. For the seasoned specialist, it presents sophisticated experimental and theoretical methods, offering a panorama of time-dependent molecular phenomena connected by a new rationale. The gap between the two is bridged by a logical path that leads the reader from a phenomenological approach of molecular changes, to the formalism of chemical reaction rates, and then to state-of-the-art calculations of rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. In the process, the reader is presented with the details of collision and transition state theories. The coverage includes unimolecular reactions in the gas phase, reactions in solution and reactions on surfaces.

Key Features

  • All first edition chapters were revised and most were extended
  • Features two new chapters, one on Pharmacokinetics and the other on Oscillatory Reactions and Chaos
  • Includes practical examples, detailed theoretical calculations, and cross-relations between reactions throughout the text to underscore key concepts
  • The rigor of mathematical description of phenomena is combined with simple and profusely-illustrated concepts
  • Provides a state-of-the-art presentation on the kinetics of reactions implicated in the most active research fields

Readership

Physical chemists comprise the primary audience (both young researchers and seasoned specialists in kinetics). Students at the upper undergraduate and graduate levels enrolled in related courses

Table of Contents

  • Cover image
  • Title page
  • Table of Contents
  • Copyright
  • Preface
  • Chapter 1. Introduction
  • Abstract
  • 1.1 Introduction
  • 1.2 Initial difficulties in the development of chemical kinetics in the twentieth century
  • 1.3 Chemical kinetics: the current view
  • References
  • Chapter 2. Reaction rate laws
  • Abstract
  • 2.1 Reaction rates
  • 2.2 Factors that influence the velocities of reactions
  • References
  • Chapter 3. Experimental methods
  • Abstract
  • 3.1 Application of conventional techniques to study reactions
  • 3.2 Application of special techniques for fast reactions
  • References
  • Chapter 4. Reaction order and rate constants
  • Abstract
  • 4.1 Rates of elementary reactions
  • 4.2 Rates of complex reactions
  • 4.3 Methods for solving kinetic equations
  • 4.4 Simplification of kinetic schemes
  • 4.5 Global and target analysis of kinetic data
  • References
  • Chapter 5. Collisions and molecular dynamics
  • Abstract
  • 5.1 Simple collision theory
  • 5.2 Improved collision theory
  • 5.3 Collision cross section
  • 5.4 Calculation of classical trajectories
  • 5.5 PES crossings
  • 5.6 Molecular dynamics
  • References
  • Chapter 6. Reactivity in thermalised systems
  • Abstract
  • 6.1 Transition-state theory
  • 6.2 Semi-classical treatments
  • 6.3 Intersecting-state model
  • References
  • Chapter 7. Relationships between structure and reactivity
  • Abstract
  • 7.1 Quadratic free-energy relationships
  • 7.2 Linear free-energy relationships
  • 7.3 Other kinds of relationships between structure and reactivity
  • References
  • Chapter 8. Unimolecular reactions
  • Abstract
  • 8.1 Lindemann–Christiansen mechanism
  • 8.2 Hinshelwood’s treatment
  • 8.3 Rice–Ramsperger–Kassel–Marcus treatment
  • 8.4 Local random matrix theory
  • 8.5 Energy barriers in the isomerisation of cyclopropane
  • References
  • Chapter 9. Elementary reactions in solution
  • Abstract
  • 9.1 Solvent effects on reaction rates
  • 9.2 Effect of diffusion
  • 9.3 Diffusion constants
  • 9.4 Spin-statistical factors in diffusion-controlled reactions
  • 9.5 Reaction control
  • References
  • Chapter 10. Reactions on surfaces
  • Abstract
  • 10.1 Adsorption
  • 10.2 Adsorption isotherms
  • 10.3 Kinetics on surfaces
  • 10.4 Transition-state theory for reactions on surfaces
  • 10.5 Model systems
  • References
  • Chapter 11. Substitution reactions
  • Abstract
  • 11.1 Mechanisms of substitution reactions
  • 11.2 SN2 and SN1 reactions
  • 11.3 Langford–Gray classification
  • 11.4 Symmetrical methyl group transfers in the gas-phase
  • 11.5 State correlation diagrams of Pross and Shaik
  • 11.6 Intersecting-state model
  • 11.7 Cross-reactions in methyl group transfers in the gas phase
  • 11.8 Solvent effects in methyl group transfers
  • References
  • Chapter 12. Chain reactions
  • Abstract
  • 12.1 Hydrogen–bromine reaction
  • 12.2 Reaction between molecular hydrogen and chlorine
  • 12.3 Reaction between molecular hydrogen and iodine
  • 12.4 Calculation of energy barriers for elementary steps in hydrogen–halogen reactions
  • 12.5 Comparison of the mechanisms of the hydrogen–halogen reactions
  • 12.6 Pyrolysis of hydrocarbons
  • 12.7 Explosive reactions
  • 12.8 Polymerisation reactions
  • References
  • Chapter 13. Acid–base catalysis and proton-transfer reactions
  • Abstract
  • 13.1 General catalytic mechanisms
  • 13.2 General and specific acid–base catalysis
  • 13.3 Mechanistic interpretation of the pH dependence of the rates
  • 13.4 Catalytic activity and acid–base strength
  • 13.5 Salt effects
  • 13.6 Acidity functions
  • 13.7 Hydrated proton mobility in water
  • 13.8 Proton-transfer rates in solution
  • 13.9 Proton-transfer model system
  • References
  • Chapter 14. Enzymatic catalysis
  • Abstract
  • 14.1 Terminology
  • 14.2 Factors that accelerate enzymatic action
  • 14.3 Michaelis–Menten equation
  • 14.4 Mechanisms with two enzyme–substrate complexes
  • 14.5 Inhibition of enzymes
  • 14.6 Effects of pH
  • 14.7 Temperature effects
  • 14.8 Isomerisation of dihydroxyacetone phosphate to glyceraldehyde 3-phosphate catalysed by triose-phosphate isomerase
  • 14.9 Hydroperoxidation of linoleic acid catalysed by soybean lipoxygenase-1
  • 14.10 Enzymes in drug design
  • References
  • Chapter 15. Pharmacokinetics
  • Abstract
  • 15.1 Origins and current use of pharmacokinetics
  • 15.2 Drug administration and absorption
  • 15.3 Drug distribution
  • 15.4 Drug metabolism and excretion
  • 15.5 Pharmacokinetics models
  • References
  • Chapter 16. Transitions between electronic states
  • Abstract
  • 16.1 Mechanisms of energy transfer
  • 16.2 The “Golden Rule” of quantum mechanics
  • 16.3 Radiative and radiationless rates
  • 16.4 Franck–Condon factors
  • 16.5 Radiationless transition within a molecule
  • 16.6 Triplet energy (or electron) transfer between molecules
  • 16.7 Electronic coupling
  • 16.8 Triplet energy transfer rates
  • References
  • Chapter 17. Electron-transfer reactions
  • Abstract
  • 17.1 Rate laws for outer-sphere electron exchanges
  • 17.2 Theories of electron-transfer reactions
  • 17.3 ISM and electron-transfer reactions
  • 17.4 Non-adiabatic self-exchanges of transition-metal complexes
  • 17.5 Electron self-exchanges of organic molecules
  • 17.6 Inverted regions
  • 17.7 Electron transfer at electrodes
  • References
  • Chapter 18. Oscillatory reactions
  • Abstract
  • 18.1 Non-linear systems
  • 18.2 Chaos
  • 18.3 Oscillatory reactions
  • 18.4 The Coimbrator
  • References
  • Appendix 1. General data
  • Appendix 2. Statistical thermodynamics
  • Appendix 3. Parameters employed in ISM calculations
  • Appendix 4. Semi-classical interacting state model
  • A4.1 Vibrationally adiabatic path
  • A4.2 Tunnelling corrections
  • A4.3 Semi-classical rate constants
  • Appendix 5. The Lippincott–Schroeder potential
  • A5.1 Lippincott–Schroeder potential
  • A5.2 The LS–ISM reaction path
  • A5.3 Rate constants for proton transfer along a H bond
  • Appendix 6. Quantum-mechanical radiationless transition theory
  • A6.1 The strong coupling limit
  • A6.2 The weak coupling limit
  • A6.3 Energy and electron-transfer rates
  • Appendix 7. Problems
  • Answers
  • Index

Product details

  • No. of pages: 694
  • Language: English
  • Copyright: © Elsevier 2021
  • Published: June 22, 2021
  • Imprint: Elsevier
  • eBook ISBN: 9780444640406
  • Paperback ISBN: 9780444640390

About the Author

Luis Arnaut

Luis G Arnaut, PhD is Professor of Chemistry in the Chemistry Department at the University of Coimbra in Coimbra, Portugal. His research focus is on chemical kinetics, medicinal chemistry, and photochemistry. Dr. Arnaut has authored more than 200 journal articles and books throughout his career.

Affiliations and Expertise

Chemistry Department, University of Coimbra, Portugal

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