2. Calculation of Kinetic Data Using Computational Methods

  1. Herbert DaCosta and
  2. Maohong Fan
  1. Fernando P. Cossío

Published Online: 7 DEC 2011

DOI: 10.1002/9781118166123.ch2

Rate Constant Calculation for Thermal Reactions: Methods and Applications

Rate Constant Calculation for Thermal Reactions: Methods and Applications

How to Cite

Cossío, F. P. (2011) Calculation of Kinetic Data Using Computational Methods, in Rate Constant Calculation for Thermal Reactions: Methods and Applications (eds H. DaCosta and M. Fan), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9781118166123.ch2

Author Information

  1. Departamento de Química Orgánica I, Universidad del País Vasco-Euskal Herriko Unibertsitatea, San Sebastián-Donostia, Spain

Publication History

  1. Published Online: 7 DEC 2011
  2. Published Print: 29 DEC 2011

ISBN Information

Print ISBN: 9780470582305

Online ISBN: 9781118166123

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Keywords:

  • kinetic data prediction, in chemical transformations;
  • reaction mechanisms using QM/MM;
  • variables governing stereochemical outcome

Summary

This chapter contains sections titled:

  • Introduction

  • Stationary Points and Potential Energy Hypersurfaces

  • Calculation of Reaction and Activation Energies: Levels of Theory and Solvent Effects

  • Estimate of Relative Free Energies: Standard States

  • Theoretical Approximate Kinetic Constants and Treatment of Data

  • Selected Examples

  • Conclusions and Outlook

  • References