Rate constant estimation for thermal reactions: methods and applications

INDICE: Preface Herbert DaCosta and Maohong Fan Part I. Methods Chapter 1. Overview of thermochemistry and its application to reaction kinetics Elke Goosand Alexander Burcat Chapter 2. Calculation of kinetic data using computational methods Fernando Cossío Chapter 3. Quantum instanton evaluation of the kinetic isotope effects and of the temperature dependence of the rate constant Jirí Vanicek Chapter 4. Activation energies in computational chemistry – A case study Michael Busch, Elisabet Ahlberg, and Itai Panas Chapter 5. No Barrier Theory – a new approach to calculating rate constants in solution Peter Guthrie Part II. Mini-Reviews and Applications Chapter 6. Quantum chemical and rate constant calculations of thermal isomerizations, decompositions, and ring expansions of organic ring compounds Faina Dubnikova and Assa Lifshitz Chapter 7. Challenges in the computation of rate constants for lignin model compounds ArianaBeste and A. C. Buchanan, III Chapter 8. Quantum chemistry study on the pyrolysis mechanisms of coal-related model compounds Wang Baojun, Zhang Riguang, and Ling Lixia Chapter 9. Ab initio kinetic modeling of free-radical polymerization Michelle L. Coote Chapter 10. Intermolecular electron transfer reactivity for organic compounds studied using Marcus Cross-Rate Theory Stephen F. Nelson, and Jack R. Pladziewicz

• ISBN: 978-0-470-58230-5
• Editorial: John Wiley & Sons
• Encuadernacion: Tela
• Páginas: 360
• Fecha Publicación: 26/01/2012
• Nº Volúmenes: 1
• Idioma: Inglés